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The asymmetric unit of the title compound, C36H32N22+·2I−, consists of one half-molecule of the cation and one I− anion. The cation is located on an inversion centre. The dihedral angle between the pyridinium ring and the naphthalene ring system in the asymmetric unit is 19.01 (14)°. In the crystal, the cations and the anions are linked by C—H
I interactions into a layer parallel to the bc plane. Intra- and intermolecular π–π interactions with centroid–centroid distances of 3.533 (2)–3.807 (2) Å are also observed.
I interactions into a layer parallel to the bc plane. Intra- and intermolecular π–π interactions with centroid–centroid distances of 3.533 (2)–3.807 (2) Å are also observed.organic compoundsOpen access
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In the title pyrazoline derivative, C14H12ClN3S2, the thiophene ring is disordered over two orientations with a refined site-occupancy ratio of 0.832 (4):0.168 (4). The pyrazoline ring adopts an envelope conformation with the C atom linking the thiophene ring at the flap. The dihedral angles between the benzene ring and the major and minor components of the thiophene ring are 88.6 (3) and 85.6 (15)°, respectively while the dihedral angle between the disorder components of the ring is 3.1 (16)°. The mean plane of the pyrazoline ring makes dihedral angles of 11.86 (13), 80.1 (3) and 83.0 (15)°, respectively, with the benzene ring, and the major and minor components of the thiophene ring. An intramolecular N(amide)—HN(pyrazoline) hydrogen bond generates an S(5) ring motif. In the crystal, molecules are linked by weak C—HS and N(amide)—HS interactions into a tape along [10
]. C—Hπ interactions are also observed.
N(pyrazoline) hydrogen bond generates an S(5) ring motif. In the crystal, molecules are linked by weak C—HS and N(amide)—HS interactions into a tape along [10
]. C—Hπ interactions are also observed.organic compoundsOpen access
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In the title chalcone derivative, C16H16O5, the dihedral angle between the furan and benzene rings is 2.06 (17)°. The two methoxy groups at the ortho and para positions are essentially coplanar with the benzene ring [C—O—C—C angles = −1.0 (5) and 178.5 (3)°], whereas the third one at the meta position is slightly twisted [C—O—C—C = 9.6 (5)°]. In the crystal, weak C—HO interactions link the molecules into a sheet parallel to (
02). An intermolecular π–π interaction between the furan and benzene rings is present [centroid–centroid distance = 3.772 (2) Å]. A short CC contact [3.173 (5) Å] is also observed between neighbouring furan rings.
O interactions link the molecules into a sheet parallel to (
02). An intermolecular π–π interaction between the furan and benzene rings is present [centroid–centroid distance = 3.772 (2) Å]. A short CC contact [3.173 (5) Å] is also observed between neighbouring furan rings.organic compoundsOpen access
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The title compound, C14H11FN4O4, crystallizes with two essentially planar molecules in the asymmetric unit; the dihedral angles between the benzene rings are 1.57 (15) and 6.17 (15)°. In each molecule, an intramolecular N—HO hydrogen bond generates an S(6) ring. In the crystal, molecules are linked by weak C—HO and C—HF interactions into sheets lying parallel to (120). OC [2.980 (4) Å] and ON [2.892 (3) Å] short contacts also occur.
O hydrogen bond generates an S(6) ring. In the crystal, molecules are linked by weak C—HO and C—HF interactions into sheets lying parallel to (120). OC [2.980 (4) Å] and ON [2.892 (3) Å] short contacts also occur.organic compoundsOpen access
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The title compound {systematic name: (S)-1-[(2S,4aR,8aR)-2,4b,8,8-tetramethyl-2,3,4,4a,4b,5,6,7,8,8a,9,10-dodecahydrophenanthren-2-yl]ethane-1,2-diol}, C20H34O2, is an ent-pimarane diterpenoid which was isolated from the stem bark of Ceriops tagal. In the asymmetric unit, there are two crystallographically independent molecules, which are conformationally almost identical. In each molecule, the two cyclohexane rings of the fused three-ring system adopt chair conformations, while the cyclohexene ring is in an envelope conformation, with the methylene C atom next to the side chain as the flap atom. In the crystal, molecules are stacked in columns along the b axis through O—HO hydrogen bonds.
O hydrogen bonds.organic compoundsOpen access
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In the title compound, C15H15ClN2O2S, the 2-aminoacetamide N—C(=O)—C—N unit is approximately planar, with an r.m.s. deviation of 0.020 (4) Å. The central thiophene ring makes dihedral angles of 7.84 (11) and 88.11 (11)°, respectively, with the 2-aminoacetamide unit and the 2-chlorophenyl ring. An intramolecular N—HO hydrogen bond generates an S(6) ring motif. In the crystal, molecules are linked by an N—HO hydrogen bond and weak C—HO interactions into a chain along the c axis. A C—Hπ interaction is also present.
O hydrogen bond generates an S(6) ring motif. In the crystal, molecules are linked by an N—HO hydrogen bond and weak C—HO interactions into a chain along the c axis. A C—Hπ interaction is also present.organic compoundsOpen access
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In the asymmetric unit of the title compound, C18H20N2O5, there are two crystallographic independent molecules. Both molecules are twisted; the dihedral angle between the two benzene rings is 7.2 (5)° in one molecule, whereas it is 85.9 (4)° in the other. Of the three methoxy groups in the 3,4,5-trimethoxyphenyl unit, two methoxy groups at meta positions are approximately coplanar with the benzene plane [C—O—C—C torsion angles of −2.3 (13)–4.8 (11)°], but the other methoxy, at the para position, is out of the plane [C—O—C—C of 72.8 (9)° in one molecule and −77.5 (9)° in the other]. In the crystal, molecules are linked by N—HO hydrogen bonds and weak C—HO interactions into tapes along the b axis. C—Hπ interactions are also present.
O hydrogen bonds and weak C—HO interactions into tapes along the b axis. C—Hπ interactions are also present.organic compoundsOpen access
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In the title molecule, C12H12N4S, the thiophene ring is disordered over two orientations with a refined site-occupancy ratio of 0.777 (4):0.223 (4). The pyrazolopyridine ring system is essentially planar with an r.m.s. deviation of 0.0069 (3) Å and makes dihedral angles of 82.8 (2) and 72.6 (5)°, respectively, with the major and minor components of the thiophene ring. In the crystal, molecules are linked into a chain along the a axis by a pair of N—HN(pyrazole) hydrogen bonds and a pair of N—HN(pyridine) hydrogen bonds, both having a centrosymmetric R22(8) graph-set motif. A C—Hπ interaction is also present.
N(pyrazole) hydrogen bonds and a pair of N—HN(pyridine) hydrogen bonds, both having a centrosymmetric R22(8) graph-set motif. A C—Hπ interaction is also present.organic compoundsOpen access
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In the title aza-flavanone, C18H19NO4, an intramolecular cyclization product of chalcone, the central heterocyclic ring is in an envelope conformation and the dihedral angle between the benzene rings is 51.03 (10)°. The methoxy groups at the ortho and para positions are slightly twisted from the benzene ring to which they are bound [C—O—C—C = 21.9 (3) and −171.93 (18)°, respectively], whereas the methoxy group at the meta position is almost coplanar [C—O—C—C = 3.5 (3)°]. In the crystal, molecules are linked by N—HO hydrogen bonds and weak C—HO interactions into chains along the [001] direction. Weak C—Hπ interactions also occur.
O hydrogen bonds and weak C—HO interactions into chains along the [001] direction. Weak C—Hπ interactions also occur.organic compoundsOpen access
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There are two crystallographically independent molecules in the asymmetric unit of the title compound, C14H11ClN4O4, with the same E conformation about the C=N double bond. The molecules are approximately planar, with a dihedral angle between the benzene rings of 10.24 (12)° in one molecule and 4.73 (12)° in the other. In both molecules, the ortho-nitro groups of the 2,4-dinitrophenyl units are coplanar to their bound benzene rings, whereas the para-nitro groups are slightly twisted. In each molecule, intramolecular N—HO hydrogen bonds generate S(6) ring motifs. In the crystal, molecules are linked by weak C—HO interactions into sheets parallel to the (-102) plane. These sheets are stacked by π–π interactions, with centroid–centroid distances of 3.7008 (14) and 3.7459 (14) Å. A ClO short contact [3.111 (2) Å] is observed.
O hydrogen bonds generate S(6) ring motifs. In the crystal, molecules are linked by weak C—HO interactions into sheets parallel to the (-102) plane. These sheets are stacked by π–π interactions, with centroid–centroid distances of 3.7008 (14) and 3.7459 (14) Å. A ClO short contact [3.111 (2) Å] is observed.organic compoundsOpen access
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In the molecule of deferasirox dimethylformamide solvate, C21H15N3O4·C3H7NO, the central 1,2,4-triazole ring is tilted with respect to the benzoic acid and one of the 2-hydroxyphenyl units but coplanar with the other 2-hydroxyphenyl group, as indicated by the dihedral angles of 33.69 (9), 72.57 (8) and 5.18 (9)°, respectively. Intramolecular O—HN hydrogen bonds generate an S(6) ring motif. In the crystal, deferasirox molecules are linked by O—HN hydrogen bonds and weak C—HO interactions into chains along the c axis. The dimethylformamide solvent molecules are located between the deferasirox chains and are linked to the deferasirox molecules by O—HO hydrogen bonds and weak C—HO interactions.
N hydrogen bonds generate an S(6) ring motif. In the crystal, deferasirox molecules are linked by O—HN hydrogen bonds and weak C—HO interactions into chains along the c axis. The dimethylformamide solvent molecules are located between the deferasirox chains and are linked to the deferasirox molecules by O—HO hydrogen bonds and weak C—HO interactions.organic compoundsOpen access
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In the title compound, C17H18N4OS, a pyrazoline derivative, the pyrazoline ring adopts an envelope conformation with the C atom bonded to the benzene ring as the flap atom. The dihedral angle between the pyridine and benzene rings is 80.50 (6)°. The ethoxyphenyl group is approximately planar, with an r.m.s. deviation of 0.0238 (1) Å for the nine non-H atoms. In the crystal, molecules are linked by N—HO and N—HS hydrogen bonds into a tape along the b axis. Weak C—HN and C—Hπ interactions are also observed.
O and N—HS hydrogen bonds into a tape along the b axis. Weak C—HN and C—Hπ interactions are also observed.organic compoundsOpen access
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In the title molecule, C16H20O5, the two 4-hydroxypent-3-en-2-one units are essentially planar, with r.m.s. deviations of 0.0183 (2) and 0.0134 (2) Å for the non-H atoms, and make dihedral angles of 81.20 (10) and 84.44 (10)° with the central furan ring. The dihedral angle between these two side units is 22.06 (9)°. Two intramolecular O—HO hydrogen bonds generate two S(6) ring motifs. A weak intermolecular C—HO interaction is also observed.
O hydrogen bonds generate two S(6) ring motifs. A weak intermolecular C—HO interaction is also observed.organic compoundsOpen access
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In the molecule of the title benzohydrazide derivative, C17H18N2O4, the dihedral angle between the two benzene rings is 6.86 (11)°. The methoxy group of the 4-methoxyphenyl fragment deviates slightly [Cmethyl—O—C—C = 10.0 (4)°] with respect to the benzene ring, whereas the ethoxy group of the 3-ethoxy-4-hydroxyphenyl fragment is almost coplanar [C—O—C—Cmethyl = 178.5 (2)°]. In the crystal, molecules are linked by N—HO, O—HO and C—HO hydrogen bonds into a two-dimensional network parallel to the ab plane. C—Hπ interactions and CO [2.980 (3) Å] short contacts are also observed.
O, O—HO and C—HO hydrogen bonds into a two-dimensional network parallel to the ab plane. C—Hπ interactions and CO [2.980 (3) Å] short contacts are also observed.organic compoundsOpen access
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The asymmetric unit of the title compound, C17H20NO3+·C6H5O3S−·H2O, comprises two 1-methyl-2-[(E)-2,4,5-trimethoxystyryl]pyridinium cations, two benzenesulfonate anions and two water molecules. The cations exist in the E conformation with respect to the C=C bond; one cation is essentially planar while the other is slightly twisted, the dihedral angles between the pyridinium and phenyl rings being 1.23 (14) and 6.64 (13)°, respectively. In the crystal, cations, anions and water molecules are linked by O—HO hydrogen bonds and weak C—HO interactions into chains along the b axis. π–π interactions with centroid–centroid distances in the range 3.5557 (16)–3.6876 (16) Å are observed. C—Hπ interactions and a CO short contact [2.94 (4) Å] are also observed.
O hydrogen bonds and weak C—HO interactions into chains along the b axis. π–π interactions with centroid–centroid distances in the range 3.5557 (16)–3.6876 (16) Å are observed. C—Hπ interactions and a CO short contact [2.94 (4) Å] are also observed.organic compoundsOpen access
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In the title solvate, C11H11N3O2S·CH3NO2, the dihedral angle between the benzene ring and the N-containing ring is 85.94 (11)°, and an approximate V shape arises for the sulfonamide molecule. In the crystal, N—HO and N—HN hydrogen bonds and weak C—HO interactions link the sulfonamide molecules into a three-dimensional network. The nitromethane solvent molecules are located in the interstitial sites in the sulfonamide network.
O and N—HN hydrogen bonds and weak C—HO interactions link the sulfonamide molecules into a three-dimensional network. The nitromethane solvent molecules are located in the interstitial sites in the sulfonamide network.organic compoundsOpen access
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In the title pyrimidine derivative, C24H28N2O3, the uracil unit is essentially planar with an r.m.s. deviation of 0.0054 (1) Å for the eight non-H atoms. The pyrimidine ring is tilted by a dihedral angle of 77.08 (7)° with respect to the aromatic ring of the 3,5-dimethylbenzyl substituent, whereas it is nearly parallel to the benzene ring of the phenethoxymethyl unit, with a dihedral angle of 8.17 (8)°. An intramolecular C—HO hydrogen bond generates an S(6) ring motif. In the crystal, molecules are linked by a pair of amide–uracil N—HO hydrogen bonds into an inversion R22(8) dimer. These dimers are stacked along the b axis through π–π interactions with a centroid–centroid distance of 3.9517 (8) Å. Weak C—Hπ interactions are also present.
O hydrogen bond generates an S(6) ring motif. In the crystal, molecules are linked by a pair of amide–uracil N—HO hydrogen bonds into an inversion R22(8) dimer. These dimers are stacked along the b axis through π–π interactions with a centroid–centroid distance of 3.9517 (8) Å. Weak C—Hπ interactions are also present.organic compoundsOpen access
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In the title compound, C15H13BrN2O3·H2O, the dihedral angle between the two benzene rings is 13.92 (6)°. The methoxy group of the 4-hydroxy-3-methoxyphenyl is almost coplanar with its bound benzene ring, as seen by the Cmethyl—O—C—C torsion angle of −0.35 (16)°. In the crystal, molecules are linked into a three-dimensional network by N—HO, O—HN and O—HO hydrogen bonds and also weak C—HO interactions. A short CO contact of 3.0191 (15) Å is also present.
O, O—HN and O—HO hydrogen bonds and also weak C—HO interactions. A short CO contact of 3.0191 (15) Å is also present. organic compoundsOpen access
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The title compound (systematic name: 7-oxo-3-phenyl-2,6-dioxabicyclo[3.3.1]nonan-4-yl acetate), C15H16O5, is a styryllactone derivative which was isolated from Goniothalamus macrophyllus. The molecule has two fused rings consisting of a tetrahydro-2H-pyran and a lactone ring, with the benzene ring and the acetyl group attached to the tetrahydro-2H-pyran ring. The tetrahydro-2H-pyran ring is in a standard chair conformation, whereas the lactone ring is in an envelope conformation. In the crystal, molecules are linked by weak C—HO interactions into sheets parallel to the ac plane. Weak C—Hπ interactions are also observed.
O interactions into sheets parallel to the ac plane. Weak C—Hπ interactions are also observed.organic compoundsOpen access
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In the molecule of the title thioester, C14H12O2S, the dihedral angle between the phenyl and benzene rings is 71.8 (3)°. The methoxy group is essentially coplanar with the benezene ring to which it is bonded, with an r.m.s. deviation of 0.0065 (5) Å for the non-H atoms involved. In the crystal, weak C—Hπ interactions are present.
π interactions are present.organic compoundsOpen access
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The title compound, C18H13N3O, has a butterfly-like structure, in which the pyrazole ring forms dihedral angles of 59.31 (8) and 57.24 (8)° with the two phenyl rings. The dihedral angle between the two phenyl rings is 64.03 (8)°. The pyrazole ring and the C—C=O plane of the acetyl group are twisted slightly, making a dihedral angle of 7.95 (18)°. In the crystal, molecules are linked through weak C—HN and C—HO interactions into a helical chain along the a-axis direction.
N and C—HO interactions into a helical chain along the a-axis direction.organic compoundsOpen access
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In the title pyrazole derivative, C19H15N3O, the central pyrazole ring makes dihedral angles of 42.71 (9) and 61.34 (9)°, respectively, with the phenyl and p-tolyl rings. The dihedral angle between the phenyl and p-tolyl rings is 58.22 (9)°. The 3-acetyl-1H-pyrazole-4-carbonitrile unit is essentially planar, with an r.m.s. deviation of 0.0295 (1) Å for the ten non-H atoms.
organic compoundsOpen access
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In the title compound, C14H11BrN2O4, the amide segment makes dihedral angles of 23.4 (2) and 20.5 (2)° with the benzene rings, while the dihedral angle between the bezene rings is 2.90 (8)°. The nitro and methoxy groups are almost coplanar with their bound benzene ring, with the r.m.s. deviation for the 11 non-H atoms being 0.0265 (1) Å. An intramolecular N—HO hydrogen bond generates an S(6) ring motif. In the crystal, molecules are linked into [2-10] chains by weak C—HO and C—HBr interactions, which form an R22(8) motif between pairs of molecules in the chain. A BrO [3.2018 (12) Å] short contact also occurs.
O hydrogen bond generates an S(6) ring motif. In the crystal, molecules are linked into [2-10] chains by weak C—HO and C—HBr interactions, which form an R22(8) motif between pairs of molecules in the chain. A BrO [3.2018 (12) Å] short contact also occurs.organic compoundsOpen access
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In the asymmetric unit of the title benzofuran derivative, C10H10N2O2, there are three crystallograpically independent molecules, which are slightly twisted; the dihedral angle between the benzofuran ring system and the plane of the carbohydrazide unit is 8.64 (11)° in one molecule, whereas the dihedral angles are 9.58 (11) and 6.89 (10)° in the other two molecules. In the crystal, the three independent molecules are linked to each other through N—HN hydrogen bonds, forming a trimer. The trimers are further linked by weak N—HO and C—HO hydrogen bonds into a three-dimensional network. π–π interactions with centroid–centroid distances in the range 3.4928 (11)–3.8561 (10) Å are also observed.
N hydrogen bonds, forming a trimer. The trimers are further linked by weak N—HO and C—HO hydrogen bonds into a three-dimensional network. π–π interactions with centroid–centroid distances in the range 3.4928 (11)–3.8561 (10) Å are also observed.organic compoundsOpen access
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The molecule of the title benzamide derivative, C13H10BrNO, is twisted with the dihedral angle between the phenyl and 4-bromophenyl rings being 58.63 (9)°. The central N—C=O plane makes dihedral angles of 30.2 (2) and 29.2 (2)° with the phenyl and 4-bromophenyl rings, respectively. In the crystal, molecules are linked by N—HO hydrogen bonds into chains along [100]. C—Hπ contacts combine with the N—HO hydrogen bonds, to form a three-dimensional network.
O hydrogen bonds into chains along [100]. C—Hπ contacts combine with the N—HO hydrogen bonds, to form a three-dimensional network.organic compoundsOpen access
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In the title acrylonitrile derivative, C17H14N2OS, the central aminoacrylaldehyde O=C—C=C—NH unit, wherein an intramolecular N—HO hydrogen bond generates an S(6) ring motif, is approximately planar, with an r.m.s. deviation of 0.0234 (2) Å for the five non-H atoms. This plane makes dihedral angles of 41.04 (9) and 84.86 (10)° with the two phenyl rings. The dihedral angle between the two phenyl rings is 54.82 (10)°. An intramolecular C—HN hydrogen bond is also present. In the crystal, weak C—Hπ and π–π interactions, with a centroid–centroid distance of 3.8526 (14) Å, are observed.
O hydrogen bond generates an S(6) ring motif, is approximately planar, with an r.m.s. deviation of 0.0234 (2) Å for the five non-H atoms. This plane makes dihedral angles of 41.04 (9) and 84.86 (10)° with the two phenyl rings. The dihedral angle between the two phenyl rings is 54.82 (10)°. An intramolecular C—HN hydrogen bond is also present. In the crystal, weak C—Hπ and π–π interactions, with a centroid–centroid distance of 3.8526 (14) Å, are observed.organic compoundsOpen access
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The molecule of the title compound, C16H9ClN2OS, is approximately planar, the dihedral angle between the thiazolo[3,2-a]benzimidazole ring system and the 4-chlorophenyl ring being 2.10 (5)°. An intramolecular C—HS interaction generates an S(6) ring motif. In the crystal, molecules are stacked into columns along the b axis by π–π interactions with centroid–centroid distances of 3.6495 (7)–3.9546 (8) Å.
S interaction generates an S(6) ring motif. In the crystal, molecules are stacked into columns along the b axis by π–π interactions with centroid–centroid distances of 3.6495 (7)–3.9546 (8) Å.organic compoundsOpen access
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The title compound, C33H42O5, known as xerophenone A {systematic name: (1R,3R,4R,6S,8E,10R)-10-hydroxy-8-[hydroxy(phenyl)methylene]-4-methyl-1,6-bis(3-methylbut-2-en-1-yl)-3-(3-methylbut-3-en-1-yl)-11-oxatricyclo[4.3.1.14,10]undecane-7,9-dione} is a naturally occurring rearranged benzophenone compound which was isolated from the twigs of Garcinia propinqua. The absolute configuration was determined by refining the Flack parameter to 0.18 (16). The absolute configurations at positions 1, 3, 4, 6 and 10 of the xerophenone A are R, R, R, S and R. In the molecule, the cyclohexane-1,3-dione, tetrahydro-2H-pyran and tetrahydrofuran rings adopt twisted boat, standard chair and envelope conformations, respectively. The 3-methylbut-3-en-1-yl substituent is disordered over two sets of sites in a 0.771 (11):0.229 (11) ratio. An intramolecular O—HO hydrogen bond generates an S(6) ring motif. In the crystal, molecules are linked by O—HO and weak C—HO interactions into a chain along the a axis. A very weak C—Hπ interaction and CO short contact [2.989 (2) Å] are also present.
O hydrogen bond generates an S(6) ring motif. In the crystal, molecules are linked by O—HO and weak C—HO interactions into a chain along the a axis. A very weak C—Hπ interaction and CO short contact [2.989 (2) Å] are also present.organic compoundsOpen access
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In the title compound, C14H12BrClN4OS, the thienyl ring is disordered over two orientations with a site-occupancy ratio of 0.853 (2):0.147 (2). The molecule is roughly planar, with the dihedral angles between the thienyl and benzene rings being 6.24 (16) and 9.7 (11)° for the major and minor components, respectively. The central fragment is almost planar [r.m.s. deviation = 0.0275 (2) Å for the ten non-H atoms]. The mean plane through this middle unit makes a dihedral angle of 2.71 (7)° with the benzene ring, whereas these values are 4.46 (15) and 7.7 (11)° for the major and minor components of the thienyl ring, respectively. In the crystal, molecules are linked into dimers by pairs of N—HO hydrogen bonds, forming R22(8) ring motifs. These dimers are arranged into sheets parallel to the ac plane.
O hydrogen bonds, forming R22(8) ring motifs. These dimers are arranged into sheets parallel to the ac plane.organic compoundsOpen access
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In the asymmetric unit of the title compound, C16H12BrN7S, there are two crystallographically independent molecules with similar conformations. Both molecules are slightly twisted; the central 1,2,4-triazolo[3,4-b]-1,3,4-thiadiazine ring system makes dihedral angles of 9.65 (15) and 13.29 (15)° with the pyridine and benzene rings, respectively, in one molecule, whereas the corresponding values in the other molecule are 9.30 (15) and 4.84 (15)°. A weak intramolecular C—HN interaction with an S(6) ring motif is observed in each molecule. In the crystal, the independent molecules are each linked through N—HN hydrogen bonds and weak C—HN interactions into ribbons along the c axis. The ribbons are further linked together by weak C—HN, C—Hπ and π–π [centroid–centroid distances = 3.572 (2)–3.884 (2) Å] interactions.
N interaction with an S(6) ring motif is observed in each molecule. In the crystal, the independent molecules are each linked through N—HN hydrogen bonds and weak C—HN interactions into ribbons along the c axis. The ribbons are further linked together by weak C—HN, C—Hπ and π–π [centroid–centroid distances = 3.572 (2)–3.884 (2) Å] interactions.organic compoundsOpen access
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The molecule of the title hydrazone derivative, C14H11FN4O4, is nearly planar, with a dihedral angle between the benzene rings of 3.71 (7)°. The central ethylidenehydrazine N—N=C—C plane makes dihedral angles of 5.32 (10) and 9.02 (10)° with the 2,4-dinitro- and 3-fluoro-substituted benzene rings, respectively. An intramolecular N—HO bond generates an S(6) ring motif. In the crystal, molecules are linked by weak C—HO interactions into a sheet parallel to (10-1). The molecules are further stacked along the a axis by π–π interactions with centroid–centroid distances of 3.6314 (9) and 3.7567 (10) Å. A CF short contact [2.842 (3) Å] is observed. The 3-fluorophenyl group is disordered over two orientations with a site-occupancy ratio of 0.636 (3):0.364 (3).
O bond generates an S(6) ring motif. In the crystal, molecules are linked by weak C—HO interactions into a sheet parallel to (10-1). The molecules are further stacked along the a axis by π–π interactions with centroid–centroid distances of 3.6314 (9) and 3.7567 (10) Å. A CF short contact [2.842 (3) Å] is observed. The 3-fluorophenyl group is disordered over two orientations with a site-occupancy ratio of 0.636 (3):0.364 (3).organic compoundsOpen access
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The benzohydrazide molecule of the title compound, C16H16N2O3·2H2O, exists in a trans conformation with respect to the C=N double bond. The central O=C—NH—N=C plane [r.m.s. deviation of 0.0165 (1) Å for the five non-H atoms] makes dihedral angles of 6.04 (8) and 2.38 (8)°, respectively, with the hydroxy- and ethoxy-substituted benzene rings. The dihedral angle between these benzene rings is 3.82 (7)°. The ethoxy group is almost coplanar with the attached benzene ring with a C—O—C—C torsion angle of −176.58 (11)°. In the crystal, the benzohydrazide and water molecules are linked by N—HO, O—HO , O—HN and C—HO hydrogen bonds into a three-dimensional network.
O, O—HO , O—HN and C—HO hydrogen bonds into a three-dimensional network.organic compoundsOpen access
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In the title compound, C14H11FO3S, the unit comprising the ethanone and 4-fluorophenyl groups is essentially planar, with an r.m.s. deviation of 0.0084 (2) Å for the ten non-H atoms, and it makes a dihedral angle of 37.31 (10)° with the phenyl ring. In the crystal, molecules are linked by pairs of weak C—HO hydrogen bonds into inversion dimers with R22(16) graph-set motifs. The dimers are stacked along the b axis through further C—HO hydrogen bonds.
O hydrogen bonds into inversion dimers with R22(16) graph-set motifs. The dimers are stacked along the b axis through further C—HO hydrogen bonds.organic compoundsOpen access
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In the title xanthone derivative [systematic name: 9-hydroxy-5,10-dimethoxy-2,2-dimethyl-11-(3-methylbut-2-en-1-yl)-2,3,4,12-tetrahydro-1,7-dioxatetraphen-12-one], C25H28O6, the xanthone ring system is roughly planar, with an r.m.s. deviation of 0.1038 (1) Å. The chromane ring is in a half-chair conformation and the 3-methylbut-2-enyl substituent is axially attached with an (+)-anticlinal conformation. Two weak intramolecular C—HO interactions generate two S(6) ring motifs. In the crystal, molecules are linked into ribbons along the c axis by O—HO and weak C—HO hydrogen bonds. A π–π interaction, with a centroid–centroid distance of 3.5413 (8) Å, is also observed.
O interactions generate two S(6) ring motifs. In the crystal, molecules are linked into ribbons along the c axis by O—HO and weak C—HO hydrogen bonds. A π–π interaction, with a centroid–centroid distance of 3.5413 (8) Å, is also observed.organic compoundsOpen access
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There are two crystallographically independent molecules in the asymmetric unit of the title compound, C15H14N4O5, with different conformations for the methoxy groups. The molecules are both slightly twisted, the dihedral angles between two benzene rings being 8.37 (18)° in one and 7.31 (18)° in the other. In both molecules, the two nitro groups are essentially coplanar with their bound benzene ring, with the r.m.s. deviation of the dinitrobenzene plane being 0.0310 (3) Å in one molecule and 0.0650 (3) Å in the other. In each molecule, an intramolecular N—HO hydrogen bond generates an S(6) ring motif. In the crystal, molecules are linked by weak C—HO interactions and stacked along the a axis through π–π interactions, with centroid–centroid distances of 3.651 (2) and 3.721 (2) Å. The crystal studied was a non-merohedral twin with a refined minor component of 20.1 (3)%.
O hydrogen bond generates an S(6) ring motif. In the crystal, molecules are linked by weak C—HO interactions and stacked along the a axis through π–π interactions, with centroid–centroid distances of 3.651 (2) and 3.721 (2) Å. The crystal studied was a non-merohedral twin with a refined minor component of 20.1 (3)%.organic compoundsOpen access
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The title compound, C17H20N2O3S, synthesised from sulfanilic acid and 4-diethylaminobenzaldehyde, crystallized out as a zwitterion with the central N atom protonated. The zwitterion exists in an E conformation with respect to the C=N double bond. The dihedral angle between the benzene rings is 37.57 (5)°. In the crystal, the zwitterions are linked into a tape along the a axis by N—HO hydrogen bonds. The crystal structure is further stabilized by weak C—HO interactions and π–π interactions with a centroid–centroid distance of 3.8541 (6) Å. An OO [2.8498 (11) Å] short contact is present.
O hydrogen bonds. The crystal structure is further stabilized by weak C—HO interactions and π–π interactions with a centroid–centroid distance of 3.8541 (6) Å. An OO [2.8498 (11) Å] short contact is present.organic compoundsOpen access
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In the title adamantyl derivative, C21H27N3OS, the terminal methoxyethyl unit is disordered over two orientations with a refined site-occupancy ratio of 0.846 (6):0.154 (6). The 1,2,4-triazole ring is statistically planar [r.m.s. deviation = 0.002 (2) Å] and the phenyl substituent is almost perpendicular to its mean plane [dihedral angle = 83.57 (11)°]. No directional intermolecular interactions were observed in the crystal structure.
organic compoundsOpen access
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In the asymmetric unit of the title adamantyl derivative, C20H25N3S, there are two crystallographic independent molecules with slightly different conformations. In one molecule, the whole benzyl group is disordered over two orientations with the refined site-occupancy ratio of 0.63 (2):0.37 (2). The dihedral angles between the 1,2,4-triazole and phenyl rings are 24.3 (8) (major component) and 25.8 (13)° (minor component) in the disordered molecule, whereas the corresponding angle is 51.53 (16)° in the other molecule. In the crystal, molecules are linked into a chain along the a axis by a weak C—HN interaction. Weak C—Hπ interactions are also observed.
N interaction. Weak C—Hπ interactions are also observed.organic compoundsOpen access
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The title 2-azabicyclo[2.2.2]octa-2,5-diene derivative, C14H18N4O, crystallized out with two independent molecules with similar conformations in the asymmetric unit. In each molecule, the three six-membered rings adopt boat conformations. The molecules exist in the enamine form. In the crystal, molecules are linked by N—HO and N—HN hydrogen bonds into a two-dimensional network parallel to the ab plane.
O and N—HN hydrogen bonds into a two-dimensional network parallel to the ab plane.organic compoundsOpen access
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In the asymmetric unit of the title compound, C14H11N5O6, there are three crystallographically independent molecules with similar conformations but some differences in bond angles. The molecules are slightly twisted with the dihedral angles between the benzene rings being 10.02 (14), 8.41 (15) and 1.40 (14)°. In each molecule, an intramolecular N—HO hydrogen bond generates an S(6) ring motif. In the crystal, molecules are linked by weak C—HO interactions into a three-dimensional network. π–π interactions with centroid–centroid distances of 3.5635 (17)–3.8273 (18) Å are observed.
O hydrogen bond generates an S(6) ring motif. In the crystal, molecules are linked by weak C—HO interactions into a three-dimensional network. π–π interactions with centroid–centroid distances of 3.5635 (17)–3.8273 (18) Å are observed.organic compoundsOpen access
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In the cation of the title compound, C18H23N2+·C7H7O4S−·H2O, one ethyl group of the diethylamino unit is disordered over two sets of sites in a 0.665 (6):0.335 (6) ratio. The styrylpyridinium unit is nearly planar, with a dihedral angle between the pyridinium and benzene rings of 4.27 (8)°. In the crystal, the anion ring is almost perpendicular to the aromatic rings of the cation; the sulfonate-substituted benzene ring forms dihedral angles of 89.60 (8) and 89.37 (8)°, respectively, with the pyridinium and benzene rings of the cation. In the crystal, the three components are linked into a three-dimensional network by O—HO and C—HO hydrogen bonds. π–π interactions with centroid–centroid distances of 3.6999 (9) and 3.7106 (9) Å are also present.
O and C—HO hydrogen bonds. π–π interactions with centroid–centroid distances of 3.6999 (9) and 3.7106 (9) Å are also present.organic compoundsOpen access
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In the title molecule, C21H19N3O2, the central pyridine ring makes dihedral angles of 14.46 (9) and 34.67 (8)° with the 4-amino- and 4-ethoxy-substituted benzene rings, respectively. The ethoxy group is essentially coplanar with the attached benzene ring [C—O—C—C torsion angle = 178.70 (16)°] as is the methoxy group with the pyridine ring [C—O—C—N torsion angle = −3.0 (3)°]. In the crystal, molecules are linked by N—HN hydrogen bonds into chains along [201]. Weak C—HO hydrogen bonds and C—Hπ interactions are also present.
N hydrogen bonds into chains along [201]. Weak C—HO hydrogen bonds and C—Hπ interactions are also present.organic compoundsOpen access
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The title dammarane tritepene, 3α,20(S)-dihydroxydammar-24-ene, which crystallized out in a hydrated form, C30H52O2.1.075H2O, was isolated from the Aglaia eximia bark. The three cyclohexane rings adopt chair conformations. The cyclopentane has an envelope conformation with the quaternary C at position 14 as the flap atom with the maximum deviation of 0.288 (2) Å. The methylheptene side chain is disordered over two positions with 0.505 (1):0.495 (1) site occupancies and is axially attached with an (+)-syn-clinal conformation. The hydroxyl group at position 3 of dammarane is in a different conformation to the corresponding hydroxyl in Dammarenediol II. In the crystal, the dammarane and water molecules are linked by ODammarane—HOwater and Owater—HODammarane hydrogen bonds into a three-dimensional network.
Owater and Owater—HODammarane hydrogen bonds into a three-dimensional network.
