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In the title compound, C17H13NO3, the dihedral angle between the benzene rings is 31.21 (5)°. In the crystal, inversion dimers linked by pairs of C—H
O hydrogen bonds occur. A C—Hπ interaction is also indicated.
O hydrogen bonds occur. A C—Hπ interaction is also indicated.organic compoundsOpen access
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In the title compound, C11H13N3O, the phenyl ring is disordered over two sites, with occupancy factors in a 0.520 (17):0.480 (17) ratio. The dihedral angle between the ring planes of the major and minor components of the disordered ring is 12.9 (2)°. In the crystal, molecules are linked by N—HO hydrogen bonds, forming R22(8) ring motifs. C—HO, C—HN and C—Hπ interactions also occur.
O hydrogen bonds, forming R22(8) ring motifs. C—HO, C—HN and C—Hπ interactions also occur.organic compoundsOpen access
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In the title compound, C10H10O2, all the non-H atoms except the methyl C atoms lie on a crystallographic mirror plane. In the crystal, C—HO hydrogen bonds link the molecules into zigzag chains running parallel to [100]. Weak π–π stacking interactions between the benzene rings [centroid–centroid distance = 3.9817 (5) Å] link the chains in the [010] direction.
O hydrogen bonds link the molecules into zigzag chains running parallel to [100]. Weak π–π stacking interactions between the benzene rings [centroid–centroid distance = 3.9817 (5) Å] link the chains in the [010] direction.metal-organic compoundsOpen access
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The asymmetric unit of the title compound, [Pd2(C9H12NSe)2Cl2]·0.5CH2Cl2, contains two half-molecules, each lying on a twofold axis; each molecule is chiral and of the same enantiomer. This is only possible as the molecule has a hinged cis arrangement about the Pd2+ coordination spheres. For this hinged dimeric structure, the angles between the two coordination planes in each molecule are 15.02 (5) and 14.91 (5)°. This hinged cis arragement also allows the two molecules to form pairs linked by secondary interactions between the Pd and Se atoms [3.4307 (9) and 3.4317 (9) Å] of adjoining molecules, leading to an overall tetrameric structure. During the refinement stages, it was noticed that there were dichloromethane solvent molecules present disordered about a twofold axis. After unsuccessful attempts were made to model this, they were removed using SQUEEZE.
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The asymmetric unit of the title compound, [Pd2(C9H12NTe)2Cl2]·0.5CH2Cl2, contains two half-molecules, each lying on a twofold rotation axis; each molecule is chiral and of the same enantiomer. This is only possible as the molecule has a hinged cis arrangement about the Pd2+ coordination spheres. For this hinged dimeric structure, the angles between the two coordination planes in each molecule are 21.59 (4) and 22.10 (4)°. This hinged cis arrangement also allows the two molecules to form pairs linked by secondary interactions between the Pd and Te atoms of an adjoining molecule, leading to a tetrameric overall structure. C—HCl interactions consolidate the crystal packing.
Cl interactions consolidate the crystal packing.organic compoundsOpen access
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The crystal structure of the title compound, C9H12ClNTe, contains isolated molecules with no close TeCl intermolecular contacts and has the same composition as a previously published structure [Engman et al. (2004). Phosphorus Sulfur Silicon Relat. Elem. 179, 285–292]. However, in this case, the compound has crystallized in a centrosymmetric space group, unlike the previously published structure which contained enantiomerically pure chiral molecules. In all other aspects, the metrical parameters are similar. The molecules with a T-shaped coordination environment about the Te atom are linked into dimers by C—HCl interactions.
Cl intermolecular contacts and has the same composition as a previously published structure [Engman et al. (2004). Phosphorus Sulfur Silicon Relat. Elem. 179, 285–292]. However, in this case, the compound has crystallized in a centrosymmetric space group, unlike the previously published structure which contained enantiomerically pure chiral molecules. In all other aspects, the metrical parameters are similar. The molecules with a T-shaped coordination environment about the Te atom are linked into dimers by C—HCl interactions.organic compoundsOpen access
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The title compound, C9H13Br2ClNTe, was synthesized by reacting [2-(dimethylaminomethyl)phenyl]tellurium(II) chloride with Br2. As a consequence, the Cl and Br atoms are not well ordered but distributed over the three possible positions such that the overall stiochiometry is two Br atoms and one Cl atom. The scrambling of the Br and Cl atoms indicates a small energy barrier for the exchange process between the apical and equatorial positions. Overall, the Te atom geometry is slightly distorted square pyramidal (τ = 0.052 for the major component). However, there is a weak secondary interaction between the Te atoms and the disordered Br/Cl atoms of a nearby molecule. The Te—Br and Te—Cl distances in both disorder components fall into two groups; a longer distance for the Br/Cl involved in this secondary interaction [2.6945 (17) Å for Br and 2.601 (9)Å for Cl] and shorter bond distances to the remaining halogen atoms, indicating that this interaction has slightly weakened the Te—X bond, as is the case in the previously reported tribromido structure [Singh et al. (1990). J. Chem. Soc. Dalton Trans. pp. 907–913]. Otherwise, the metrical parameters in the two structures are not significantly different. An intermolecular C—HBr interaction occurs.
Br interaction occurs.organic compoundsOpen access
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In the title compound, C19H19FN2O2, the imidazole ring is essentially planar [maximum deviation = 0.0030 (8) Å] and makes dihedral angles of 66.45 (7) and 29.98 (7)° with the benzene rings attached to the ring N and C atoms, respectively. The dihedral angle between the two benzene rings is 64.79 (7)°. A C—Hπ interaction is found in the crystal structure. The two methoxy groups were found to be disordered over two sets of sites with occupancy factors of 0.803 (4) and 0.197 (4). The F atom is disordered over two sites with occupancy factors of 0.929 (4) and 0.071 (4).
π interaction is found in the crystal structure. The two methoxy groups were found to be disordered over two sets of sites with occupancy factors of 0.803 (4) and 0.197 (4). The F atom is disordered over two sites with occupancy factors of 0.929 (4) and 0.071 (4).metal-organic compoundsOpen access
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The structure of the title complex, [Na2(C80H98N4O10S2)(H2O)]·4CH3CN, obtained after crystallization from acetonitrile, contains two formula units in the asymmetric unit (Z′ = 2) and an estimated four molecules of acetonitrile per calixarene moiety. It is unusual for two Na+ ions to occupy the lower rims of the cone calix[4]arene, as in this case, with one Na+ ion forming two O→ Na+ coordinate bonds with the two butoxy groups and four such bonds with the two N-dansyl carboxamide groups, forming six dative bonds between Na+ and O. On the other hand, the other Na+ ion forms only five O→Na+ coordinate bonds on the far end of the calix[4]arene lower rim, bringing the two dansyl groups in close proximity with each other. There also appears to be an O→Na+ coordination coming from a dangling water molecule. The structure contained both resolved and poorly resolved solvent molecules. The latter were treated using the SQUEEZE routine in PLATON [Spek (2009). Acta Cryst. D65, 148–155].
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A new polymorph of the title compound, C36H30OSi2·2C7H8, is reported, which is triclinic (P-1) instead of possessing the previously reported rhombohedral symmetry [Hönle et al. (1990). Acta Cryst. C46, 1982-1984]. Each of the -SiPh3 units are related by the inversion center. The Si-O-Si moiety is linear with the O atom sitting on an inversion center, and the O-Si-(toluene ring centroid) angle is 3.69 (15)°. Each toluene molecule is 5.622 (2) Å from the Si atom and has its closest contacts with the phenyl rings outside of the van der Waals radii.
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In the title complex, [Co(C18H18N2O4)(C2H3O2)(H2O)]·2CH3OH, the CoIII atom is hexacoordinated by water and acetate groups in the axial positions and by the tetradentate Schiff base occupying equatorial positions. These axial bonds are longer than the equatorial bonds to the tetradentate Schiff base. Two molecules form a dimer through strong hydrogen bonds from the coordinated water of one molecule to the methoxy O atoms of an adjoining molecule. There is extensive intra- and intermolecular O—HO hydrogen bonding between the coordinated water and acetate ligands and the methanol solvent molecules. In addition, there are weak intermolecular C—HO interactions, which link the molecules into a three-dimensional array.
O hydrogen bonding between the coordinated water and acetate ligands and the methanol solvent molecules. In addition, there are weak intermolecular C—HO interactions, which link the molecules into a three-dimensional array.organic compoundsOpen access
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In the title compound, C18H12F3NO2, the planes of the benzene ring and the naphthalene system form a dihedral angle of 47.21 (3)°. The hydroxy group is involved in an intramolecular O—HN hydrogen bond. In the crystal, weak C—HO and C—HF interactions link the molecules related by translations along the c and a axes, respectively, into sheets.
N hydrogen bond. In the crystal, weak C—HO and C—HF interactions link the molecules related by translations along the c and a axes, respectively, into sheets.organic compoundsOpen access
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In the triprolidinium cation of the title compound {systematic name: 2-[1-(4-methylphenyl)-3-(pyrrolidin-1-ium-1-yl)prop-1-en-1-yl]pyridin-1-ium bis(2,5-dichloro-4-hydroxy-3,6-dioxocyclohexa-1,4-dien-1-olate)–2,5-dichloro-3,6-dihydroxycyclohexa-2,5-diene-1,4-dione–methanol–water (2/1/2/2)}, C19H24N22+·2C6HCl2O4−·0.5C6H2Cl2O4·CH3OH·H2O, the N atoms on both the pyrrolidine and pyridine groups are protonated. The neutral chloranilic acid molecule is on an inversion symmetry element and its hydroxy H atoms are disordered over two positions with site-occupancy factors of 0.53 (6) and 0.47 (6). The methanol solvent molecule is disordered over two positions in a 0.836 (4):0.164 (4) ratio. In the crystal, N—HO, O—HO and C—HO interactions link the components. The crystal structure also features π–π interactions between the benzene rings [centroid–centroid distances = 3.5674 (15), 3.5225 (15) and 3.6347 (15) Å].
O, O—HO and C—HO interactions link the components. The crystal structure also features π–π interactions between the benzene rings [centroid–centroid distances = 3.5674 (15), 3.5225 (15) and 3.6347 (15) Å].organic compoundsOpen access
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In the title multi-donor Schiff base compound, C19H13N3O·CH3OH, the dihedral angle between the mean planes of the phenanthroline and phenol rings is 59.3 (1)°. The Schiff base molecule is linked to the solvent molecule by an O—HO hydrogen bond. In the crystal, the components are linked by O—HN hydrogen bonds, weak O—HN interactions and π–π stacking interactions [centroid–centroid distances = 3.701 (1) and 3.656 (1) Å].
O hydrogen bond. In the crystal, the components are linked by O—HN hydrogen bonds, weak O—HN interactions and π–π stacking interactions [centroid–centroid distances = 3.701 (1) and 3.656 (1) Å].organic compoundsOpen access
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In the title molecule, C7H7N3S2, the dihedral angle between the thiophene and thiadiazole rings is 72.99 (5)°; the two rings are oriented so that the S atoms in each ring are on the same side. In the crystal, the three-dimensional network involves strong N—HO hydrogen bonds, as well as C—Hπ and π–π stacking interactions [centroid–centroid distances = 3.654 (1) and 3.495 (1) Å].
O hydrogen bonds, as well as C—Hπ and π–π stacking interactions [centroid–centroid distances = 3.654 (1) and 3.495 (1) Å].organic compoundsOpen access
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There are two molecules in the asymmetric unit (Z′ = 2) of the title compound, C13H14ClN3, Each molecule is linked by N—HN hydrogen bonds to another of the same type in a chain in [110]. The crystal studied was a non-merohedral twin with components 0.622 (2) and 0.378 (2).
N hydrogen bonds to another of the same type in a chain in [110]. The crystal studied was a non-merohedral twin with components 0.622 (2) and 0.378 (2).organic compoundsOpen access
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The two molecules in the asymmetric unit of the title compound, C9H5Cl2N, are both essentially planar (r.m.s. deviations for all non-H atoms = 0.014 and 0.026 Å). There are no close C—HCl contacts.
Cl contacts.organic compoundsOpen access
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In the title compound, C21H19NO, there are two molecules in the asymmetric unit (Z′ = 2). There are π–π interactions between these two molecules [centroid–centroid distance = 3.678 (2) Å], as well as a weak C—HO interaction. The conformation adopted by the two molecules is such that the quinoline mean plane and the benzene ring are almost perpendicular [89.04 (5) and 76.89 (4)°]. In each molecule, the methyl group of the tolyl ring is disordered over two conformations, with occupancy ratios of 0.56 (3):0.44 (3) and 0.65 (3):0.35 (3).
O interaction. The conformation adopted by the two molecules is such that the quinoline mean plane and the benzene ring are almost perpendicular [89.04 (5) and 76.89 (4)°]. In each molecule, the methyl group of the tolyl ring is disordered over two conformations, with occupancy ratios of 0.56 (3):0.44 (3) and 0.65 (3):0.35 (3).organic compoundsOpen access
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The asymmetric unit of the title compound, C13H17N3O2, contains eight crystallographically independent molecules. The planes of the benzene and triazole rings in the eight molecules make dihedral angles of 5.53 (13), 9.33 (13), 19.28 (11), 17.36 (8), 12.84 (12), 8.03 (8), 19.97 (11), and 7.98 (8)°. The eight molecules in the asymmetric unit are linked by intermolecular O—HO and N—HO hydrogen bonds, forming a three-dimensional network.
O and N—HO hydrogen bonds, forming a three-dimensional network.organic compoundsOpen access
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The title compound, C13H11NO3S, was synthesized from methyl anthranilate, triethylamine and 2-thiophenoyl chloride in benzene. The molecular conformation is stabilized by an intramolecular N—HO hydrogen bond. The dihedral angle between the rings is 2.74 (12)°. In the crystal, C—HO interactions link neighbouring molecules into a three-dimensional network.
O hydrogen bond. The dihedral angle between the rings is 2.74 (12)°. In the crystal, C—HO interactions link neighbouring molecules into a three-dimensional network.organic compoundsOpen access
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A ring-closing olefin metathesis reaction of tetrakis(allyloxy)calix[4]arene gave the bis calixarene, (15E,40E,60E)-65,74-bis(prop-2-en-1-yloxy)-13,18,38,43,58,63-hexaoxadodecacyclo[28.26.8.720,36.111,45.151,55.05,57.07,12.019,24.026,64.032,37.044,49.168,72]tetraheptaconta-1,3,5(57),7,9,11,15,19(24),20,22,26,28,30(64),32,34,36,40,44(49),45,47,51,53,55(65),60,68,70,72(74)-heptacosaene, C74H68O8. It is a cage formed from two calix[4]arene units joined by butenyl groups at three of the O atoms on the narrow rim. The fourth O atom on each calixarene unit is joined with an allyl group. Each of the calix[4]arene units has a flattened cone conformation in which the allyloxy-substituted aryl group and the opposite aryl group are close together and almost parallel [dihedral angle between planes = 1.09 (11)°], and the other two aryl groups are splayed outward [dihedral angle between planes = 79.53 (11)°]. No guest molecule (e.g. solvent) was observed within the cage. The alkene C atoms of one of the links between the calixarene moieties are disordered over two orientations with occupancies of 0.533 (9) and 0.467 (9).
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In the title molecule, C13H12ClNO, the dihedral angle between the benzene and pyrrole rings is 1.38 (9)°. The cycloheptene ring adopts a distorted twist chair and sofa conformation. Intermolecular N—HO hydrogen bonds form an R22(10) loop in the crystal packing. Further, weak C—HO and C—Hπ (involving the benzene ring) interactions are found in the crystal structure.
O hydrogen bonds form an R22(10) loop in the crystal packing. Further, weak C—HO and C—Hπ (involving the benzene ring) interactions are found in the crystal structure.organic compoundsOpen access
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In the crystal structure of the title compound, C12H8Cl2O4, molecules crystallize in planes parallel to (-204) with an interplanar distance of 3.288 (2) Å [centroid–centroid distance = 3.819 (2) and slippage = 1.932 (2) Å]. The structure features C—HO interactions involving methoxy and aromatic H atoms and the carbonyl O atoms as well as a C—HCl interaction involving an aromatic H atom. In addition there are short interhalogen contacts between adjoining molecules [ClCl = 3.3709 (5) Å].
O interactions involving methoxy and aromatic H atoms and the carbonyl O atoms as well as a C—HCl interaction involving an aromatic H atom. In addition there are short interhalogen contacts between adjoining molecules [ClCl = 3.3709 (5) Å].organic compoundsOpen access
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The title molecule, C24H15NO4, crystallizes with two molecules in the asymmetric unit (Z′ = 2). For both molecules, the two amide groups are not coplanar, as the dihedral angles of the respective NCO groups are similar at 50.37 (14) and 51.22 (13)°. However, the orientations of the substituent phenyl rings with the central naphthalene system are significantly different for the two molecules; for one molecule, these dihedral angles are 80.29 (3) and 80.95 (4)°, while for the second molecule they are 86.63 (3) and 72.82 (4)°. The crystal packing shows the molecules to be linked by weak C—HO interactions.
O interactions.organic compoundsOpen access
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In the title molecule, C13H13FN2OS, the heterocyclic ring adopts a slightly distorted flattened boat conformation, and the plane through the four coplanar atoms makes a dihedral angle of 87.45 (14)° with the benzene ring. The thione, acetyl and methyl groups lie on the opposite side of the heterocyclic mean plane to the fluorophenyl group, which has an axial orientation. N—HO, N—HS, C—HF and C—HO intermolecular hydrogen bonds and a weak C—Hπ interaction involving the benzene ring are found in the crystal structure.
O, N—HS, C—HF and C—HO intermolecular hydrogen bonds and a weak C—Hπ interaction involving the benzene ring are found in the crystal structure.organic compoundsOpen access
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In the title Schiff-base type compound, C18H13N3O5, the central furan ring makes dihedral angles of 12.80 (7) and 51.43 (4)° with the terminal benzene rings. The dihedral angle between the benzene rings is 45.43 (3)°. In the crystal, C—HO hydrogen bonds link the molecules into layers parallel to (010). In addition, there are π–π stacking interactions within the layer [centroid–centroid distance = 3.584 (1) Å] and between the layers [centroid–centroid distance 3.751 (1) Å].
O hydrogen bonds link the molecules into layers parallel to (010). In addition, there are π–π stacking interactions within the layer [centroid–centroid distance = 3.584 (1) Å] and between the layers [centroid–centroid distance 3.751 (1) Å].organic compoundsOpen access
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The title molecule, C30H24O4, lies about an inversion center located at the mid-point of the central C=C bond. The diphenylmethanone unit adopts an all-trans conformation. The dihedral angle between the adjacent rings is 53.57 (4)°.
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In the title molecule, C16H20N2OS, the heterocyclic ring adopts a slightly distorted flattened boat conformation, and the plane through the four coplanar atoms makes a dihedral angle of 86.98 (6)° with the benzene ring. The thione, acetyl and methyl groups lie on the opposite side of the heterocyclic mean plane to the isopropylphenyl group which has an axial orientation. A weak intramolecular C—HO hydrogen bond is observed. In the crystal, molecules are linked via N—HO, N—HS and C—HS hydrogen bonds.
O hydrogen bond is observed. In the crystal, molecules are linked via N—HO, N—HS and C—HS hydrogen bonds.organic compoundsOpen access
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The title compound, C8H17O2PS2, displays a distorted tetrahedral geometry around the P atom. The P atom is part of a six-membered ring with an isopropyl group in the equatorial position. The molecules are linked by S—HS hydrogen bonds in the crystal packing.
S hydrogen bonds in the crystal packing. organic compoundsOpen access
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In the title molecule, C19H13FN2, the benzimidazole unit is close to planar [maximum deviation = 0.0342 (9) Å] and forms dihedral angles of 58.94 (3) and 51.43 (3)° with the phenyl and fluorobenzene rings, respectively; the dihedral angle between the phenyl and fluorobenzene rings is 60.17 (6)°. In the crystal, three C—HF hydrogen bonds and two weak C—Hπ interactions involving the fused benzene ring lead to a three-dimensional architecture.
F hydrogen bonds and two weak C—Hπ interactions involving the fused benzene ring lead to a three-dimensional architecture.organic compoundsOpen access
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The title compound, C19H26N2O3, crystallizes with two independent molecules in the asymmetric unit which differ in the twist of the phenyl rings with respect to the plane of the amide group [the C—C—C—O torsion angles are 121.5 (3) and −119.6 (3)° in the two molecules. Both cyclohexane rings adopt chair conformations. In the crystal, weak C—HO interactions occur. The crystal studied was a non-merohedral twin with a minor component of 4.8 (1)%.
O interactions occur. The crystal studied was a non-merohedral twin with a minor component of 4.8 (1)%.organic compoundsOpen access
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The title compound, C17H11NO3, was an intermediate synthesized during bisacylation of 2-amino-1,4-naphthoquinone with benzoyl chloride. A mixture of block- and needle-shaped crystals were obtained after column chromatography. The block-shaped crystals were identified as the imide and the needles were the title amide. The naphthoquinone scaffold is roughly planar (r.m.s. deviation = 0.047 Å for the C atoms). The N—H and C=O bonds of the amide group are anti to each other. A dihedral angle between the naphthoquinone ring system and the amide group of 3.56 (3)°, accompanied by a dihedral angle between the amide group and the phenyl group of 9.51 (3)°, makes the naphthoquinone ring essentially coplanar with the phenyl ring [dihedral angle = 7.12 (1)°]. In the crystal, molecules are linked by a weak N—HO hydrogen bond and by two weak C—HO interactions leading to the formation of zigzag chains along [010].
O hydrogen bond and by two weak C—HO interactions leading to the formation of zigzag chains along [010].organic compoundsOpen access
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The phenanthrene tricyclic ring system in the title molecule, C28H19FN2, is slightly skewed with a dihedral angle of 7.50 (6)° between the outer benzene rings. The p-tolyl and fluorobenzene rings are twisted from the attached imidazole ring by 70.40 (7) and 28.33 (7)°, respectively. In the crystal, C—HF hydrogen bonds link the molecules into zigzag chains in [001], and weak C—Hπ interactions further consolidate the crystal packing.
F hydrogen bonds link the molecules into zigzag chains in [001], and weak C—Hπ interactions further consolidate the crystal packing.organic compoundsOpen access
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In the title compound, C16H12N2OS2, the dihedral angles between the mean planes of the central thiourea core and the thiophene ring and the naphthalene ring system are 1.8 (2) and 6.45 (18)°, respectively. The molecule adopts a trans–cis conformation with respect to the position of thiophenoyl and naphthyl groups relative to the S atom across the thiourea C—N bonds. Both the thiophene ring and the sulfanylidene S atom are disordered over two sets of sites with occupancies of 0.862 (3):0.138 (3) and 0.977 (3):0.023 (3), respectively. An intramolecular N—HO hydrogen bond is observed. The crystal packing features two N—HS hydrogen bonds.
O hydrogen bond is observed. The crystal packing features two N—HS hydrogen bonds.organic compoundsOpen access
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In the title compound, C19H25N3O5, the benzene ring is not coplanar with the amide group [dihedral angle = 61.90 (5)°]. The cyclohexyl rings are in chair conformations. There is a strong intermolecular interaction between the C=O group of the amide group and the nitro group of an adjoining molecule, with a short ON distance of 2.7862 (17) Å. In the crystal, C—HO interactions occur along the [100] direction.
N distance of 2.7862 (17) Å. In the crystal, C—HO interactions occur along the [100] direction.organic compoundsOpen access
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In the title compound, C50H60Cl8O12, the molecules are disordered about an inversion center located at the mid-point of the central C=C bond. These atoms show disorder and were modelled with two different orientations with site occupancies of 0.828 (3) and 0.172 (3). The dihedral angle between the two benzene rings in the asymmetric unit is 52.80 (6)°. Intramolecular C—HO and C—HCl interactions occur and the crystal packing features inversion dimers linked by pairs of C—HO bonds, generating R22(10) loops.
O and C—HCl interactions occur and the crystal packing features inversion dimers linked by pairs of C—HO bonds, generating R22(10) loops.organic compoundsOpen access
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The asymmetric unit of the title compound, C16H13N2O+·NCS−·C16H12N2O, contains two N-(pyridin-4-yl)naphthalene-2-carboxamide molecules, both are partially protonated in the pyridine moiety, i.e. the H atom attached to the pyridine N atom is partially occupied with an occupancy factor of 0.61 (3) and 0.39 (3), respectively. In the crystal, protonated and neutral N-(pyridin-4-yl)naphthalene-2-carboxamide molecules are linked by N—HN hydrogen bonding; the thiocyanate counter-ion links with both protonated and neutral N-(pyridin-4-yl)naphthalene-2-carboxamide molecules via N—HS and N—HN hydrogen bonding. The dihedral angles between the pyridine ring and naphthalene ring systems are 11.33 (6) and 9.51 (6)°, respectively. π–π stacking is observed in the crystal structure, the shortest centroid–centroid distance being 3.5929 (8) Å. The crystal structure was determined from a nonmerohedral twin {ratio of the twin components = 0.357 (1):0.643 (1) and twin law [-100 0-10 -101]}.
N hydrogen bonding; the thiocyanate counter-ion links with both protonated and neutral N-(pyridin-4-yl)naphthalene-2-carboxamide molecules via N—HS and N—HN hydrogen bonding. The dihedral angles between the pyridine ring and naphthalene ring systems are 11.33 (6) and 9.51 (6)°, respectively. π–π stacking is observed in the crystal structure, the shortest centroid–centroid distance being 3.5929 (8) Å. The crystal structure was determined from a nonmerohedral twin {ratio of the twin components = 0.357 (1):0.643 (1) and twin law [-100 0-10 -101]}.organic compoundsOpen access
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In the title molecule, C24H20N2, the pyrazine ring is significantly distorted from planarity, presumably due to steric crowding, and its conformation is well described as a flattened twist-boat. The benzene ring adjacent to the ethyl group forms dihedral angles of 53.79 (13) and 85.47 (12)° with the other benzene rings; the dihedral angle between adjacent benzene rings is 57.90 (12)°. The ethyl group is disordered over two positions; the site-occupancy factor of the major component is 0.546 (4). No hydrogen bonds are found in the crystal structure.
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In the title molecule, C24H22N2, four atoms (N—C—C—N) of the heterocyclic ring, with their attached H atoms, and all atoms of the methyl group, are disordered over two positions; the site-occupancy factor of the major component is 0.713 (6). The major disorder component of the heterocyclic ring adopts a half-chair conformation, with all substituents equatorial. The benzene ring adjacent to the methyl group forms dihedral angles of 79.68 (11) and 80.92 (11)° with the phenyl rings; the dihedral angle between adjacent phenyl rings is 59.10 (11)°. The crystal structure features three C—Hπ interactions.
π interactions.organic compoundsOpen access
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In the title compound, C10H10N4O5S·C9H9N3O5, the amide groups of 3-(3,5-dinitro-benzoyl)-1,1-dimethyl-thiourea and N,N-dimethyl-3,5-dinitro-benzamide molecules are oriented at dihedral angles of 39.13 (8) and 55.97 (11)°, respectively, to the attached benzene rings. In the crystal, the two molecules are linked by an N—HO hydrogen bond. Weak C—HO link the molecules into a sheet parallel to the bc plane. C—HS interactions also occur.
O hydrogen bond. Weak C—HO link the molecules into a sheet parallel to the bc plane. C—HS interactions also occur.organic compoundsOpen access
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The title compound, C16H19N3O4S, is almost planar, with a dihedral angle of 2.88 (9)° between the mean planes of the benzene and thiazole rings. The molecule adopts an E conformation about the two C=N bonds, with a C—N—N—C torsion angle of −177.01 (11)°. An intramolecular C—HO hydrogen bond exists between a thiazole methyl group and the formic acid ethyl ester carbonyl O atom. In the crystal, molecules are linked by O—-HO hydrogen bonds, forming chains propagating along [2-10]. The chains are linked via C—HO hydrogen bonds with R22(12) ring motifs, forming sheets lying parallel to (12-2). The sheets are further linked through out-of-plane C—HN hydrogen bonds with R22(12) ring motifs and C—Hπ interactions, forming an interesting three-dimensional supramolecular architecture.
O hydrogen bond exists between a thiazole methyl group and the formic acid ethyl ester carbonyl O atom. In the crystal, molecules are linked by O—-HO hydrogen bonds, forming chains propagating along [2-10]. The chains are linked via C—HO hydrogen bonds with R22(12) ring motifs, forming sheets lying parallel to (12-2). The sheets are further linked through out-of-plane C—HN hydrogen bonds with R22(12) ring motifs and C—Hπ interactions, forming an interesting three-dimensional supramolecular architecture.organic compoundsOpen access
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In the title molecule, C19H14N2, the benzimidazole unit is close to being planar [maximum deviation = 0.0102 (6) Å] and forms dihedral angles of 55.80 (2) and 40.67 (3)° with the adjacent phenyl rings; the dihedral angle between the phenyl rings is 62.37 (3)°. In the crystal, one C—HN hydrogen bond and three weak C—Hπ interactions involving the fused benzene ring and the imidazole ring are observed, leading to a three-dimensional architecture.
N hydrogen bond and three weak C—Hπ interactions involving the fused benzene ring and the imidazole ring are observed, leading to a three-dimensional architecture.organic compoundsOpen access
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The title compound, C9H7N3OS3·0.5H2O, crystallizes with two independent but similar molecules in the asymmetric unit, both of which are linked by a water molecule through O—HN hydrogen bonds. In addition the water O atom is further linked by N—HO hydrogen bonds to two additional main molecules, forming a tetrameric unit. These tetrameric units then form infinite ribbons parallel to the ac plane.The dihedral angle between the thiophenoyl and thiazolyl rings is 12.15 (10) and 21.69 (11)° in molecules A and B, respectively. The central thiourea core makes dihedral angles of 5.77 (11) and 8.61 (9)°, respectively, with the thiophenoyl and thiazolyl rings in molecule A and 8.41 (10) and 13.43 (12)° in molecule B. Each molecule adopts a trans–cis geometry with respect to the position of thiophenoyl and thiazole groups relative to the S atom across the thiourea C—N bonds. This geometry is stabilized by intramolecular N—HO hydrogen bonds.
N hydrogen bonds. In addition the water O atom is further linked by N—HO hydrogen bonds to two additional main molecules, forming a tetrameric unit. These tetrameric units then form infinite ribbons parallel to the ac plane.The dihedral angle between the thiophenoyl and thiazolyl rings is 12.15 (10) and 21.69 (11)° in molecules A and B, respectively. The central thiourea core makes dihedral angles of 5.77 (11) and 8.61 (9)°, respectively, with the thiophenoyl and thiazolyl rings in molecule A and 8.41 (10) and 13.43 (12)° in molecule B. Each molecule adopts a trans–cis geometry with respect to the position of thiophenoyl and thiazole groups relative to the S atom across the thiourea C—N bonds. This geometry is stabilized by intramolecular N—HO hydrogen bonds.organic compoundsOpen access
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The title compound, C10H8N4O2S, was synthesized from furoyl isothiocynate and 2-aminopyrimidine in dry acetone. The two N—H groups are in an anti conformation with respect to each other and one N—H group is anti to the C=S group while the other is syn. The amide C=S and the C=O groups are syn to each other. The mean plane of the central thiourea fragment forms dihedral angles of 13.50 (14) and 5.03 (11)° with the furan and pyrimidine rings, respectively. The dihedral angle between the furan and pyrimidine rings is 18.43 (10)°. The molecular conformation is stabilized by an intramolecular N—HN hydrogen bond generating an S(6) ring motif. In the crystal, molecules are linked by pairs of N—HN and weak C—HS hydrogen bonds to form inversion dimers.
N hydrogen bond generating an S(6) ring motif. In the crystal, molecules are linked by pairs of N—HN and weak C—HS hydrogen bonds to form inversion dimers.organic compoundsOpen access
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In the title compound, C21H19BrN2O2·C2H6OS, the indole ring system is essentially planar, with a maximum deviation of 0.050 (3) Å for the non-bridgehead C atom adjacent to the N atom. The two cyclohex-2-enone rings adopt half-chair conformations. An intramolecular C—HO hydrogen bond occurs. The solvent molecule exhibits minor disorder of the S atom [site occupancies = 0.8153 (16) and 0.1847 (18)]. In the crystal, molecules are linked by N—HO hydrogen bonds, forming layers parallel to the bc plane.
O hydrogen bond occurs. The solvent molecule exhibits minor disorder of the S atom [site occupancies = 0.8153 (16) and 0.1847 (18)]. In the crystal, molecules are linked by N—HO hydrogen bonds, forming layers parallel to the bc plane.organic compoundsOpen access
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In the acridine system of the title molecule, C26H30N2O2, both cyclohex-2-enone rings adopt sofa conformations. The indole ring system is essentially planar, with a maximum deviation of 0.017 (2) Å for a bridgehead C atom. An intramolecular C—HO hydrogen bond occurs. The molecules assemble into C(6) chains in the crystal by way of N—HO hydrogen bonds.
O hydrogen bond occurs. The molecules assemble into C(6) chains in the crystal by way of N—HO hydrogen bonds.organic compoundsOpen access
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The title compound, C23H25BrN2O3, crystallizes with two independent molecules in the asymmetric unit (Z′ = 2) which differ in the twist of the 5-bromo-1H-indole ring with respect to the plane of the 4-methyl-1,4,5,6,7,8-hexahydroquinoline ring [dihedral angles of 78.55 (9) and 89.70 (8)° in molecules A and B, respectively]. The indole ring is planar in both molecules [maximum deviations = 0.021 (3) and −0.020 (3) Å for the N atom] while the cyclohexene ring has adopts a sofa conformation. In the crystal, molecules are linked by pairs of N—HO hydrogen bonds, forming dimers with R12(6) ring motifs. These dimers are connected by N—HO hydrogen bonds, generating chains along [110]. A C—HO contact occurs between the independent molecules.
O hydrogen bonds, forming dimers with R12(6) ring motifs. These dimers are connected by N—HO hydrogen bonds, generating chains along [110]. A C—HO contact occurs between the independent molecules.
