organic compounds
Open access
In the title compound, C27H29N5O6S·H2O {systematic name: 4-tert-butyl-N-[6-(2-hydroxyethoxy)-5-(2-methoxyphenoxy)-2-(pyrimidin-2-yl)pyrimidin-4-yl]benzene-1-sulfonamide monohydrate], the dihedral angle between the mean planes of the pyrimidine rings is 27.0 (1)°. The dihedral angle between the mean planes of the benzene rings is 47.7 (8)°, forming a U-shaped channel around the chain of twisted pyrimidine rings. The crystal packing is stabilized by O—HO, O—HN and N—HO hydrogen bonds with a single water molecule, and weak O—HN intermolecular interactions between the hydroxy group and one of the pyrimidine rings producing an two-dimensional supramolecular array in the bc plane. The title compound studied was a merohedral twin with the major component being approximately 57%.
organic compounds
Open access
In the title molecule, C20H16O2, the dihedral angle between the phenyl rings of the diphenylmethyl group is 68.3 (2)°. The benzoate group is essentially planar, with a maximum deviation of 0.017 (2) Å for the carbonyl O atom, and the two phenyl rings are twisted by 27.5 (4) and 85.6 (9)° from this plane. In the crystal, weak C—HO hydrogen bonds link molecules along [100].
organic compounds
Open access
The asymmetric unit of the title compound, C21H27NO, contains two molecules (A and B). In molecule A, the central ring of the anthrone unit adopts a shallow boat conformation and the dihedral angle between the benzene rings is 18.96 (7)°. In molecule B, the central ring is close to being planar (r.m.s. deviation = 0.078 Å) and the dihedral angle between the aromatic rings is 7.82 (7)°. In the crystal, molecules are linked by O—HN hydrogen bonds, forming zigzag C(7) chains of alternating A and B molecules running parallel to [100]. The structure also features weak C—HO and C—Hπ interactions.
organic compounds
Open access
In the title salt, C18H24NO+·C6H7O7−, the dihedral angle between the benzene rings in the cation is 74.2 (5)°. In the crystal, anion–anion O—HO hydrogen bonds and weak O—HO interactions form infinite chains along [100]. Between these chains, cation–anion N—H—O hydrogen bonds are observed, forming an alternate pattern of cation and anion layers and leading to a two-dimensional network parallel to (100).
organic compounds
Open access
The title compound, C30H26O4, contains an oxo-cyclohexane ring in a distorted half-chair configuration, with disorder of two C atoms in a 0.859 (4):0.141 (4) ratio. The dihedral angle between the mean planes of the two napthalene ring systems is 58.6 (8)°.
organic compounds
Open access
Three independent molecules comprise the asymmetric unit of the title compound, C10H19N5O2, (systematic name: 4-amino-N-tert-butyl-3-isopropyl-5-oxo-4,5-dihydro-1H-1,2,4-triazole-1-carboxamide) . In all three molecules, the triazole ring and the carboxamide group are almost coplanar [within 4.0–5.9 (9)°], particularly because of the formation of an intramolecular N—HO hydrogen bond. On other hand, the orientation of the isopropyl group varies significantly from molecule to molecule. The crystal packing is dominated by N—HO and N—HN hydrogen bonds, which connect the molecules into infinite chains along [010].
organic compounds
Open access
In the title compound, C17H16O4, the dihedral angle between the benzene rings is 4.4 (2)°. In the crystal, weak C—HO hydrogen bonds connect molecules along [001].
organic compounds
Open access
In the title compound (systematic name: 8-chloro-11-{1-[(5-methylpyridin-3-yl)methyl]piperidin-4-ylidene}-6,11-dihydro-5H-benzo[5,6]cyclohepta[1,2-b]pyridine), C26H26ClN3, the dihedral angle between the mean planes of the chlorophenyl and cyclohepta[1,2-b]pyridinyl rings fused to the cycloheptane ring is 56.6 (1)°. The mean planes of the cyclohepta[1,2-b]pyridinyl and 5-methylpyridin-3-yl rings are twisted by 64.9 (4)°. The central piperizene group is in a slightly distorted chair configuration. A weak intramolecular C—HN interaction is observed between the cyclohepta[1,2-b]pyridinyl and piperidin-4-ylidene moieties.
organic compounds
Open access
The asymmetric unit of the title salt, C3H6N3+·C2F3O2−, contains two independent 3-aminopyrazolium cations and two independent trifluoroacetate anions. The F atoms of both anions were refined as disordered over two sets of sites, with common occupancy ratios of 0.639 (12):0.361 (12). In the crystal, the cations and anions are linked via N—HO hydrogen bonds, forming chains along [100] and [010].
organic compounds
Open access
In the cation of the title compound, C16H26NO2+·C6HCl2O4−·C4H8O2, the 1-hydroxy-cyclohexyl ring adopts a slightly distorted chair conformation. The dihedral angle between the mean planes of the 1-hydroxycyclohexyl and 4-hydroxyphenyl rings is 84.0 (8)°. In the anion, the hydroxyl H atom is twisted slightly out of the ring plane with a C—C—O—H torsion angle of −171.9°. Disorder was modeled for the methyl group of the acetate group in the solvate with an occupancy ratio of 0.583 (15): 0.417 (15). In the crystal, O—HO hydrogen bonds are observed between cations and between cations and anions, while bifuricated N—H(O,O) cation–anion hydrogen bonds are also present, forming chains along [010] and [100]. In addition weak cation–anion and cation–solvate C—HO interactions occur.
organic compounds
Open access
In the title salt [systematic name: 3-(1H-imidazol-1-yl)propanaminium 2,4,6-trinitrophenolate], C6H12N3+·C6H2N3O7−, there are five independent cation–anion pairs (A, B, C, D, E) in the asymmetric unit. In the cation, the ammonium group is protonated with the aminopropyl group nearly at right angles to the mean plane of the imidazole ring showing C—N—C—C torsion angles ranging from 79.6 (2) to 99.79 (19)° in the five cations. The nitro groups in the anion are twisted from the benzene mean plane with maximum dihedral angles subtended by nitro substituents ortho to the phenolate O atom of 26.0 (2) and 37.3 (7) (A), 28.9 (5) and 35.3 (1) (B), 34.7 (7) and 36.9 (7) (C), 14.7 (4) and 36.9 (2) (D) and 33.1 (1) and 35.4 (3)° (E). In contrast, the nitro groups in the para positions lie much closer to the aromatic ring plane, subtending dihedral angles of 1.8 (3) (A), 3.5 (3) (B), 6.03 (C), 2.1 (3) (D) and 7.7 (1)° (E). Disorder is observed for one O atom of an ortho nitro group in anion D with an occupancy ratio of 0.53 (5):0.47 (5). In the crystal, N—HO cation–anion and N—HN cation–cation hydrogen bonds are observed, linking the ions into chains along [010]. In addition, weak C—HO cation–anion interactions occur.
organic compounds
Open access
The title compound, C9H8N2OS, crystallizes with two molecules (A and B) in the asymmetric unit. The dihedral angles between the mean planes of the 1,3-benzothiazol-2-yl ring system and the acetamide group are 2.7 (4) (molecule A) and 7.2 (2) Å (molecule B). In the crystal, pairs of N—HN hydrogen bonds link the A and B molecules into dimers, generating R22(8) loops. The dimers stack along [100].
organic compounds
Open access
In the title compound, C25H32N4O4, both piperazine rings adopt a chair conformation. One of dioxolane ring systems is essentially planar [dihedral angle = 0.9 (2)°] while the other adopts a slightly disordered envelope conformation, the mean plane of the dioxolane ring being twisted by 3.6 (2)° from that of the benzene ring. The dihedral angle between the benzene rings is 69.9 (5)°. No classical hydrogen bonds were observed.
organic compounds
Open access
In the title compound, C15H13F3O2S, the dihedral angle between the benzene rings is 79.5 (1)°. The ester group is twisted by 7.6 (1)° from the mean plane of the adjacent benzene ring. Disorder was modeled over two sites for one F atom of the trifluoromethyl group with an occupancy ratio of 0.54 (6):0.46 (6). In the crystal, molecules are linked via weak C—HO hydrogen bonds, forming two-dimensional networks lying parallel to (101). The networks are linked via C—Hπ interactions, leading to the formation of a three-dimensional supramolecular structure.
organic compounds
Open access
In the title compound, C12H16N2O2, the piperazine ring has a chair conformation. The dihedral angle between the mean planes of the benzene ring and the acetyl group is 48.7 (1)°. In the crystal, molecules are linked via O—HO hydrogen bonds, forming chains propagating along [010].
organic compounds
Open access
In the title compound, C12H16N4O2, the piperazine ring is in a slightly distorted chair conformation. In the molecule, the mean plane of the nitro group is twisted by 8.0 (3)° from that of the benzene ring. Also, the mean plane of the 2-nitrobenzyl ring is twisted slightly from that of the piperazine ring, with an N—N=C—C torsion angle of −176.24 (11)°. In the crystal, pairs of weak C—HO interactions link the molecules into dimers approximately along [010].
organic compounds
Open access
In the title compound, C14H9F3O2S, the dihedral angle between the mean planes of the benzene rings is 88.7 (2)°. The carboxylic acid group is twisted by 13.6 (7)° from the mean plane of its attached aromatic ring. One of the F atoms of the trifluoromethyl group is disordered over two sites in a 0.61 (7):0.39 (7) ratio. In the crystal, inversion dimers linked by pairs of O—HO hydrogen bonds generate R22(8) loops. Weak C—HF interactions are also observed.
organic compounds
Open access
In the title compound, C14H18N4, the piperazine ring is in a slightly distorted chair conformation. The indole ring system is twisted from the piperazine ring, making a dihedral angle of 7.27 (11)°. In the crystal, N—HN hydrogen bonds link molecules into chains along [10-1].
organic compounds
Open access
The title compound, C15H12N4O4·2H2O, crystallizes with two independent water molecules in the asymmetric unit. The dihedral angles between the mean planes of the benzene and pyrimidine rings and that of the pyrimidin-4-one ring are 85.1 (9) and 82.1 (1)°, respectively. The mean plane of the pyrimidine ring is twisted by 12.8 (8)° from that of the pyrimidin-4-one ring. The dihedral angles between the benzene ring and the mean planes of the pyrimidine and pyrimidin-4-one rings are 85.1 (9) and 82.1 (1)°, respectively.In the crystal, N–HO, O—HN and O—HO hydrogen bonds involving both water molecules are present; these link the molecules into a two-dimensional network parallel to (010). In addition, weak C—Hπ and π–π [centroid–centroid distance = 3.6183 (8) Å] interactions occur.
organic compounds
Open access
The title compound, C19H19N3O2, crystallizes with two independent molecules (A and B) in the asymmetric unit. In molecule A, the pyrazole ring adopts a slightly disordered half-chair conformation while in B it is planar [r.m.s. deviation = 0.0386 (15) Å]. The dihedral angle between the mean planes of the two phenyl rings is 56.2 (8) in A and 38.2 (3)° in B. The N-phenyl substituent on the pyrazole ring is twisted by 46.5 (2) in A and 58.6 (4)° in B while the extended phenyl ring is twisted by 82.2 (8) in A and 87.5 (9)° in B. The mean plane of the amide group forms an angle of 74.8 (3) in A and 67.7 (1)° in B with respect to the phenyl ring. In addition, the amide group is rotated by 51.4 (1) in A and 53.6 (2)° in B from the the mean plane of the pyrazole ring. In the crystal, the two molecules are linked via N—HO hydrogen bonds, supported by weak C—HO interactions, forming dimers enclosing an R22(10) ring motif. The dimers are linked via C—HO interactions, forming a three-dimensional structure.
organic compounds
Open access
The hydrated title compound [systematic name: N-(4-fluorobenzyl)-5-hydroxy-1-methyl-2-{1-methyl-1-[(5-methyl-1,3,4-oxadiazol-2-ylcarbonyl)amino]ethyl}-6-oxo-1,6-dihydropyrimidine-4-carboxamide monohydrate], C20H21FN6O5·H2O, is recognised as the first HIV integrase inhibitor. In the molecule, the dihedral angles between the mean planes of the pyrimidine ring and the phenyl and oxadiazole rings are 72.0 (1) and 61.8 (3)°, respectively. The mean plane of the oxadiazole ring is twisted by 15.6 (3)° from that of the benzene ring, while the mean plane of amide group bound to the oxadiaole ring is twisted by 18.8 (3)° from its mean plane. Intramolecular O—HO and C—HN hydrogen bonds are observed in the molecule. The crystal packing features O—HO hydrogen bonds, which include bifurcated O—H(O,O) hydrogen bonds from one H atom of the water molecule. In addition, N—HO hydrogen bonds are observed involving the two amide groups. These interactions link the molecules into chains along [010].
organic compounds
Open access
The title compound, C12H12FNO3, crystallizes with two independent molecules (A and B) in the asymmetric unit. The dihedral angle between the mean planes of the 3-fluoro-4-methylphenyl ring and the oxoamine group is 25.7 (7)° in molecule A and 71.3 (7)° in molecule B, while the mean plane of the 2-methylidene-4-oxobutanoic acid group is twisted by 76.2 (1)° from that of the oxoamine group in molecule A and by 76.2 (4)° in molecule B. In the crystal, N—HO and O—HO hydrogen bonds [the latter forming an R22(8) graph-set motif] link the molecules into a two-dimensional network parallel to the ac plane.
organic compounds
Open access
In the title compound, C16H10ClNO2, the dihedral angle between the quinoline ring system and the benzene ring is 14.7 (5)°. The carboxylate group is twisted from the mean planes of the quinoline ring system and the benzene ring by 17.7 (5) and 32.1 (4)°, respectively. In the crystal, inversion dimers are formed with the molecules linked by pairs of weak C—HO interactions arising from an activated aromatic C atom adjacent to the C—Cl bond, generating R22(14) loops.
organic compounds
Open access
In the title compound, C17H12ClNO2, the dihedral angle between the mean planes of the quinoline ring system and the benzene ring is 68.7 (7)°. The mean plane of the carboxylate group is twisted from the latter planes by 14.0 (1) and 80.2 (4)°, respectively. In the crystal, weak C—HO interactions are observed, forming chains along [001]. In addition, π–π stacking interactions [centroid–centroid distances = 3.8343 (13) and 3.7372 (13)Å] occur. No classical hydrogen bonds were observed.
organic compounds
Open access
In the title compound, C18H15NO2, the dihedral angle between the mean planes of the quinoline ring system and the phenyl ring is 48.1 (5)°. The mean plane of the carboxylate group is twisted from the mean planes of the latter by 19.8 (8) and 64.9 (5)°, respectively. The crystal packing features weak C—HO interactions, which form chains along [010].