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Crystal structure of 13-phenyl-2,3,4,13-tetra-hydro-1H-indazolo[1,2-b]phthalazine-1,6,11-trione.

ABSTRACT: The title compound, C21H16N2O3, consists of an indazolone moiety, bearing a phenyl group, fused to a phthalazine ring system (r.m.s. deviation = 0.018 Å). The phenyl ring is almost normal to the mean plane of the five-membered ring of the indazolone moiety, making a dihedral angle of 89.64 (7)°. The six-membered ring of the indazolone moiety has an envelope conformation, with the central methyl-ene C atom as the flap. In the crystal, mol-ecules are linked via C-H⋯O hydrogen bonds, forming slabs parallel to the bc plane. The slabs are linked via C-H⋯π and π-π inter-actions [the shortest inter-centroid distance involving rings of pyrazolo-phthalazine moieties is 3.6430 (8) Å], forming a three-dimensional structure.

SUBMITTER: Lamera E

PROVIDER: S-EPMC4719966 | biostudies-literature |

REPOSITORIES: biostudies-literature

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Crystal structure of 13-(2-meth-oxy-phenyl)-3,4-di-hydro-2H-indazolo[1,2-b]phthalazine-1,6,11(13H)-trione.

Project description:In the title compound, C22H18N2O4, the three fused rings of the pyrazolo-phthalazine moiety are coplanar (r.m.s. deviation = 0.027 Å). The cyclo-hexene ring fused to the pyrazolidine ring, so forming the indazolophthalazine unit, has a half-chair conformation. The benzene ring is almost normal to the mean plane of the pyrazolo-phthalazine moiety, with a dihedral angle of 87.21 (6)° between their planes. In the crystal, mol-ecules are linked by pairs of C-H⋯O hydrogen bonds forming inversion dimers. The dimers are linked via C-H⋯π inter-actions, forming slabs parallel to (100). Between the slabs there are weak π-π inter-actions [shortest inter-centroid distance = 3.6664 (9) Å], leading to the formation of a three-dimensional structure.

| S-EPMC4571420 | biostudies-literature

Crystal structure of di-μ-tri-hydro-(penta-fluoro-phenyl)-borato-tetra-kis-(tetra-hydro-furan)-disodium.

Project description:The title compound, [Na(μ-C6F5BH3)(C4H8O)2]2, represents a dimeric structure of sodium and organoborohydride, located about a centre of inversion. The Na⋯B distances of 2.7845 (19) and 2.7494 (18) Å were apparently longer than the Li⋯B distances (2.403-2.537 Å) of the lithium organotri-hydro-borates in the previous reports. Moreover, an inter-action between the sodium atom and one fluorine atom on the 2-position of the benzene ring is observed [Na-F = 2.6373 (12) Å]. In the crystal, the dimeric mol-ecules are stacked along the b-axis via a π-π inter-action between the benzene rings.

| S-EPMC7001818 | biostudies-literature

Crystal structure of (1S,2R)-2-[(3R,4S)-3-methyl-4-phenyl-1,2,3,4-tetra-hydro-isoquinolin-2-yl]-1,2-di-phenyl-ethanol.

Project description:The synthesis and crystal structure of the title compound, C30H29NO, are described. This compound is a member of the chiral di-hydro-iso-quinoline-derived family, used as building blocks for functional materials and as source of chirality in asymmetric synthesis, and was isolated as one of two diastereomeric β-amino alcohols, the title mol-ecule being found to be the (S,R) diastereoisomer. In the crystal, mol-ecules are packed in a herringbone manner parallel to (103) and (10) via weak C-H⋯O and C-H⋯π(ring) inter-actions. Hirshfeld surface analysis showed that the surface contacts are predominantly H⋯H inter-actions (ca 75%). The crystal studied was refined as a two-component inversion twin.

| S-EPMC6775741 | biostudies-literature

7'-Phenyl-5',6',7',7a'-tetra-hydro-dipiro[indan-2,5'-pyrrolo-[1,2-c][1,3]thia-zole-6',2''-indan]-1,3,1''-trione.

Project description:The asymmetric unit of the title compound, C(28)H(21)NO(3)S, contains two mol-ecules with similar geometries. The thia-zolidine rings adopt half-chair conformations while the pyrrolidine and the diketo-substituted five-membered carbocyclic rings are in envelope conformations with the spiro C atoms at the flaps. In one mol-ecule, the phenyl ring forms dihedral angles of 57.76 (12) and 71.79 (12)° with the fused benzene rings and the fused benzene rings form a dihedral angle of 57.75 (13)°. The corresponding dihedral angles in the other mol-ecule are 60.04 (12), 72.93 (12) and 54.51 (13)°. The mol-ecular structure is stabilized by intra-molecular C-H⋯O hydrogen bonds, which generate S(6) ring motifs. In the crystal, mol-ecules are linked via C-H⋯O and C-H⋯N hydrogen bonds into layers lying parallel to the ab plane.

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Crystal structure of 2,2,4-trimethyl-2,3,4,5-tetra-hydro-1H-benzo[b][1,4]diazepine hemihydrate.

Project description:The title compound, C12H18N2·0.5H2O, crystallizes with two independent organic mol-ecules (A and B) in the asymmetric unit, together with a water mol-ecule of crystallization. The diazepine rings in each mol-ecule have a chair conformation. The dihedral angle between benzene ring and the mean plane of the diazepine ring is 21.15 (12)° in mol-ecule A and 17.42 (11)° in mol-ecule B. In the crystal, mol-ecules are linked by N-H⋯O and O-H⋯N hydrogen bonds, forming zigzag chains propagating along [001].

| S-EPMC4571402 | biostudies-literature

4-Phenyl-1,2,3,4-tetra-hydro-pyrimido[1,2-a]benzimidazol-2-one.

Project description:In the title compound, C(16)H(13)N(3)O, the tetrahydropyrimidin-one ring adopts a sofa conformation. In the crystal structure, mol-ecules are linked by N-H⋯N hydrogen bonds and C-H⋯π inter-actions.

| S-EPMC2959681 | biostudies-literature

Crystal structure of 3-(tri-phenyl-phosphoranyl-idene)-2,5-di-hydro-furan-2,5-dione tetra-hydro-furan monosolvate.

Project description:The title pseudo-polymorph of 3-(tri-phenyl-phospho-ranyl-idene)-2,5-di-hydro-furan-2,5-dione crystallizes with a tetra-hydro-furan solvent mol-ecule, viz. C22H17O3P·C4H8O. The succinic anhydride ring is approximately planar (r.m.s. deviation = 0.032 Å). The tetra-hydro-furan mol-ecule is disordered over two orientations about a pseudo-twofold axis with refined occupancy ratio 0.718 (4):0.282 (4). In the crystal, C-H⋯O hydrogen bonds link mol-ecules of the di-hydro-furan-2,5-dione derivative into chains parallel to the b axis and arranged into layers stacked along [100] alternating with hydrogen-bonded tetra-hydro-furan layers.

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Crystal structure of 5,7,12,14-tetra-hydro-5,14:7,12-bis-([1,2]benzeno)-penta-cene-6,13-dione.

Project description:The lattice of 5,7,12,14-tetra-hydro-5,14:7,12-bis-([1,2]benzeno)-penta-cene-6,13-dione, C34H20O2, at 173 K has triclinic (P-1) symmetry and crystallizes with four independent half-mol-ecules in the asymmetric unit. Each mol-ecule is generated from a C17H10O substructure through an inversion center at the centroid of the central quinone ring, generating a wide H-shaped mol-ecule, with a dihedral angle between the mean planes of the terminal benzene rings in each of the two symmetry-related pairs over the four mol-ecules of 68.6 (1) (A), 65.5 (4) (B), 62.3 (9) (C), and 65.8 (8)° (D), an average of 65.6 (1)°. This compound has applications in gas-separation membranes constructed from polymers of intrinsic microporosity (PIM). The title compound is a product of a double Diels-Alder reaction between anthracene and p-benzo-quinone followed by de-hydrogenation. It has also been characterized by cyclic voltammetry and rotating disc electrode polarography, FT-IR, high resolution mass spectrometry, elemental analysis, and 1H NMR.

| S-EPMC5137597 | biostudies-literature

8,8-Diethyl-1,4,5,8-tetra-hydro-naphthalene-1,4,5-trione.

Project description:The title mol-ecule, C(14)H(14)O(3), contains two fused six-membered carbon rings with keto groups at positions 1, 4 and 5 and a gem-diethyl group at position 8. The mol-ecule is close to planar (maximum deviation = 0.044?Å), with one ethyl group at each side of the mol-ecular plane, with exception of the keto group at position 1 which is slightly deviated from the plane and disordered over two positions one on each side of it (occupancies 0.80/0.20). The packing of the mol-ecule shows weak bonded chains along a through C-H?O contacts and two intramolecular C-H?O interactions are also present.

| S-EPMC2968259 | biostudies-literature

3-Hy-droxy-2-phenyl-2,3,3a,7a-tetra-hydro-1H,5H-pyrano[3,2-b]pyrrol-5-one: crystal structure and Hirshfeld surface analysis.

Project description:The title isoaltholactone derivative, C13H13NO3, has an NH group in place of the ether-O atom in the five-membered ring of the natural product. The five-membered ring is twisted about the N-C bond linking it to the six-membered ring, which has a half-chair conformation with the O atom connected to the ether-O atom lying above the plane defined by the remaining atoms. The dihedral angle between the mean planes of the rings comprising the fused-ring system is 75.10 (8)°. In the crystal, hy-droxy-O-H⋯N(amine) hydrogen bonding sustains linear supra-molecular chains along the a axis. Chains are linked into a three-dimensional architecture via amine-N-H⋯π(phen-yl) and phenyl-C-H⋯O(hy-droxy) inter-actions. The influence of the amine-N-H⋯π(phen-yl) contact on the mol-ecular packing is revealed by an analysis of the Hirshfeld surface.

| S-EPMC5418797 | biostudies-literature

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