Information card for entry 2241509

Structure parameters

• Chemical name: 15-(2-Chlorophenyl)-6b-hydroxy-17-methyl-6b,7,16,17-tetrahydro-7,14a-methanonaphtho[1',8':1,2,3]pyrrolo[3',2':8,8<i>a</i>]azuleno[5,6-<i>b</i>]quinolin-14(15<i>H</i>)-one
• Formula: C34 H25 Cl N2 O2
• Calculated formula: C34 H25 Cl N2 O2
• SMILES: c12ccccc1cc1c([C@@H]3C[C@@]4(C1=O)[C@@H](c1c(cccc1)Cl)CN([C@]14[C@@]3(c3cccc4c3c1ccc4)O)C)n2.c12ccccc1cc1c([C@H]3C[C@]4(C1=O)[C@H](c1c(cccc1)Cl)CN([C@@]14[C@]3(c3cccc4c3c1ccc4)O)C)n2
• Title of publication: Crystal structure of 15-(2-chlorophenyl)-6b-hydroxy-17-methyl-6b,7,16,17-tetrahydro-7,14a-methanonaphtho[1',8':1,2,3]pyrrolo[3',2':8,8<i>a</i>]azuleno[5,6-<i>b</i>]quinolin-14(15<i>H</i>)-one
• Authors of publication: Joseph, J. M.; Viswanathan, Vijayan; Velmurugan, Devadasan
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2015
• Journal volume: 71
• Journal issue: 12
• Pages of publication: o1091 - o1092
• a: 11.1328 ± 0.0002 Å
• b: 13.0756 ± 0.0003 Å
• c: 19.0866 ± 0.0004 Å
• α: 90°
• β: 103.738 ± 0.001°
• γ: 90°
• Cell volume: 2698.91 ± 0.1 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0721
• Residual factor for significantly intense reflections: 0.0489
• Weighted residual factors for significantly intense reflections: 0.1236
• Weighted residual factors for all reflections included in the refinement: 0.1389
• Goodness-of-fit parameter for all reflections included in the refinement: 1.045
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes