Information card for entry 2008193

Structure parameters

• Chemical name: 3,4-Dimethoxyl-6,7,9,10,11-pentahydro-2-hydroxyl-2-methyl-1H-cyclopenta[jk] pyrrolo[2,1-b][3]benzazepine-1-one
• Formula: C18 H21 N O4
• Calculated formula: C18 H21 N O4
• SMILES: O(C)c1c(OC)cc2c3c1C(O)(C(=O)C3=C1N(CC2)CCC1)C
• Title of publication: 2-Hydroxy-3,4-dimethoxy-2-methyl-1,2,6,7,10,11-hexahydro-9<i>H</i>-cyclopenta[<i>jk</i>]pyrrolo[2,1-<i>b</i>][3]benzazepin-1-one
• Authors of publication: Zhong, Sanbao; Deng, Yijian; Yu, Kaibei; Zhu, Jin; Mi, Aiqiao; Jiang, Yaozhong; Zhang, Guoling
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1999
• Journal volume: 55
• Journal issue: 2
• Pages of publication: IUC9900013
• a: 8.486 ± 0.001 Å
• b: 9.571 ± 0.001 Å
• c: 19.68 ± 0.002 Å
• α: 90°
• β: 101.54 ± 0.01°
• γ: 90°
• Cell volume: 1566.1 ± 0.3 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 2 K
• Number of distinct elements: 4
• 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: 0.049
• Residual factor for significantly intense reflections: 0.034
• Weighted residual factors for all reflections: 0.142
• Weighted residual factors for significantly intense reflections: 0.083
• Goodness-of-fit parameter for all reflections: 0.952
• Goodness-of-fit parameter for significantly intense reflections: 1.071
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No