In the title isoquinoline-1,3,4-trione derivative, C18H9NO5, the five-membered ring of the indane fragment adopts an envelope conformation with the nitrogen-substituted C atom being the flap. The planes of the indane benzene ring and the isoquinoline-1,3,4-trione ring make a dihedral angle of 82.06 (6)°. In the crystal, molecules are linked into chains extending along the bc plane via C—H⋯O hydrogen-bonding interactions, enclosing R
2(8) and R
2(10) loops. The chains are further connected by π–π stacking interations, with centroid-to-centroid distances of 3.9050 (7) Å, forming layers parallel to the b axis.
crystal structure; isoquinoline-1,3,4-trione derivative; synthesis; hydrogen bonding; pharmacological properties
The asymmetric unit of the title compound, C32H51N3O3, consists of two crystallographically independent molecules, A and B; the 2-methylpentane group of molecule A and the propane group of molecule B are each disordered over two sets of sites, with refined site-occupancies of 0.825 (5):0.175 (5) and 0.630 (18):0.370 (18), respectively. In both molecules, the three cyclohexane rings in the steroid fused ring systems adopt chair conformations while the cyclopentane rings adopt envelope and twist conformations in molecules A and B, respectively. In the crystal, N—H⋯O and C—H⋯O hydrogen bonds link the two independent molecules together, generating R
1(7) and R
2(8) ring motifs.
The asymmetric unit of the title xanthene compound, C25H30O5, contains two molecules in which the pyran ring and the dimethoxyphenyl ring are nearly perpendicular to one another [dihedral angles = 86.81 (8) and 84.45 (9)°]. One of the methoxy groups in one molecule is twisted away from the phenyl ring [C—O—C—C torsion angle = −103.40 (16)°]. The pyran ring adopts a boat conformation whereas the two fused cyclohexane rings adopt envelope conformations in both molecules. In the crystal, molecules are linked into a three-dimensional network by C—H⋯O hydrogen bonds.
In the title compound, C8H7N3O2·H2O, the 2-methyl-5-nitro-1H-benzimidazole molecule, excluding the methyl H atoms, is approximately planar, with a maximum deviation of 0.137 (1) Å. The crystal structure is stabilized by water molecules via N—H⋯O(water), O(water)—H⋯O and O(water)—H⋯N hydrogen bonds, forming sheets parallel to the (100) plane. A short intermolecular contact between the benzene and imidazole rings, with a centroid–centroid distance of 3.6419 (10) Å, indicates a π–π interaction.
The asymmetric unit of the title compound, C27H46, contains two crytallographically independent cholest-5-ene molecules (A and B). In each molecule, the three six-membered rings are all in chair conformations, while the five-membered ring is in a twist conformation. The terminal isopropyl group of molecule A has a (−)-gauche conformation, whereas that of molecule B has a (+)-gauche conformation. No significant intermolecular interactions are observed in the crystal structure.
The asymmetric unit of the title compound, C58H96N2O4, contains two crystallographically independent molecules. All cyclohexane rings are in chair conformations, while the furan ring is in an envelope conformation in one molecule and a twist conformation in the other. Two acetaldehyde and one isobutane groups are disordered over two orientations with refined site occupancies of 0.940 (4):0.060 (4) and 0.791 (7):0.209 (7), respectively. In the crystal, molecules are stacked along the a axis through van der Waals interactions.
There are two molecules in the asymmetric unit of the title compound, C14H11N3OS. In each, the benzimidazole ring system is essentially planar, with maximum deviations of 0.010 (2) and 0.006 (2) Å, and makes dihedral angles of 8.70 (9) and 13.75 (8)°, respectively, with the hydroxy-substituted benzene rings. Each molecule adopts an E configuration about the central C=N double bond. In the crystal, the two independent molecules are connected via intermolecular N—H⋯S hydrogen bonds, forming dimers. Furthermore, the dimers are connected by N—H⋯O hydrogen bonds into molecular ribbons along the c axis. There is an intramolecular O—H⋯N hydrogen bond in each molecule, which generates an S(6) ring motif.
The asymmetric unit of the title compound, C20H22N2O4, comprises two crystallographically independent molecules (A and B) with slightly different geometries. The dihedral angle between the two terminal phenyl rings is 61.7 (1)° in molecule A and 29.6 (1)° in B. The cyclohexane rings adopt chair conformations. In the crystal packing, intermolecular N—H⋯O hydrogen bonds interconnect adjacent molecules into a ladder-like structure along the c axis incorporating R
2(20) ring motifs. The crystal packing is further stabilized by weak intermolecular C—H⋯π interactions.
In the title carbamate compound, C17H23NO2, one of the Csp
3 atoms of the cyclohexene ring is disordered over two sites with refined occupancies of 0.55 (2) and 0.45 (2), both disorder components resulting in half-boat conformations. The mean plane through the carbamate unit is inclined at interplanar angles of 14.80 (13), 18.30 (17) and 24.0 (2)°, respectively, with respect to the phenyl ring, and the major and minor disorder component cyclohexene rings. In the crystal structure, adjacent molecules are linked into chains along  via intermolecular N—H⋯O hydrogen bonds. The crystal structure is further stabilized by weak intermolecular C—H⋯π interactions.
In the title molecular salt, C12H16N3O2
−, the nitro group is close to being coplanar with the benzene ring [dihedral angle = 8.1 (3)°]. The seven-membered ring has a maximum deviation of 0.502 (3) Å at the C atom between the dimethyl- and methyl-substituted C atoms. In the crystal, the components are linked into infinite sheets lying parallel to the bc plane by N—H⋯O and C—H⋯O hydrogen bonds. A short O⋯N contact of 2.896 (4) Å occurs within the sheets and a short O⋯O contact of 2.608 (4) Å occurs between the sheets.
In the decahydrophenanthrenone ring system of the title compound, C27H44O, the two cyclohexane rings adopt chair conformations, whereas the cyclohexene ring adopts an envelope conformation. The cyclopentane ring is twisted. In the crystal structure, molecules are stacked along the a axis, but no significant intermolecular interactions are observed.
In the title compound, C15H8N2O, the fused ring system is approximately planar, with a maximum deviation of 0.039 (1) Å. In the crystal, weak intermolecular C—H⋯O interactions help to establish the packing.
The title compound, C27H45Cl, is a second monoclinic polymorph which crystallizes in the space group P21 with four crystallographically independent molecules in the asymmetric unit. The structure was previously reported [Bernal et al. (1940 ▶). Philos. Trans. R. Soc. London Ser. B, 239, 135–182; Vani & Vijayan (1979 ▶). Mol. Cryst. Liq. Cryst.
51, 253–264], also in the space group P21, but with two unique molecules in the asymmetric unit. As in the previously reported structures, rings A and C in the molecule adopt chair conformations with half-chair conformations for rings B and D. The ring junctions B–C and C–D are trans, whereas the junction A–B is quasi-trans. In the crystal structure, molecules are arranged in a head-to-tail fashion along a and are stacked along the b axis.
The title compound, C27H43ClO, is a steroid derivative composed of a saturated carbon fused-ring framework with an alkyl side chain. The A and C rings have chair conformations and the B and D rings assume half-chair conformations. The cholesterol side chain is fully extended with a gauche, trans conformation of the terminal methyl groups. In the crystal structure, the molecules are aligned in an antiparallel fashion, forming alternate layers. These layers are then linked via C—H⋯O hydrogen bonds, forming a three-dimensional network.
The crystal structure of the title compound, C15H14O6·H2O, has been redetermined from single-crystal X-ray data. The structure was originally determined by Peet et al. [J. Heterocycl. Chem. (1995), 32, 33–41] but the atomic coordinates were not reported or deposited in the Cambridge Structural Database. The ethyl substituent is disordered over two sites with refined occupancies of 0.815 (6) and 0.185 (6). The indeno group is almost planar [maximum deviation 0.0922 (14) Å] and makes an angle of 68.81 (4)° with the furan ring. The fused ring molecules are assembled in pairs by intermolecular O—H⋯O hydrogen bonds. The resulting dimers are also hydrogen bonded to the water molecules, forming double-stranded chains running along the a axis.