Information card for entry 2225297

Structure parameters

• Chemical name: Methyl 3-(4-chlorophenyl)-1-methyl-1,2,3,3a,4,11c-hexahydrobenzo[<i>f</i>] chromeno[4,3-<i>b</i>]pyrrole-3a-carboxylate
• Formula: C24 H22 Cl N O3
• Calculated formula: C24 H22 Cl N O3
• SMILES: c1cccc2ccc3c(c12)[C@@H]1[C@](CO3)([C@@H](CN1C)c1ccc(cc1)Cl)C(=O)OC.c1cccc2ccc3c(c12)[C@H]1[C@@](CO3)([C@H](CN1C)c1ccc(cc1)Cl)C(=O)OC
• Title of publication: Methyl 3-(4-chlorophenyl)-1-methyl-1,2,3,3a,4,11c-hexahydrobenzo[<i>f</i>]chromeno[4,3-<i>b</i>]pyrrole-3a-carboxylate
• Authors of publication: Gunasekaran, B.; Kathiravan, S.; Raghunathan, R.; Manivannan, V.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2010
• Journal volume: 66
• Journal issue: 3
• Pages of publication: o611 - o612
• a: 12.6951 ± 0.0008 Å
• b: 19.8829 ± 0.0013 Å
• c: 8.0799 ± 0.0006 Å
• α: 90°
• β: 106.396 ± 0.004°
• γ: 90°
• Cell volume: 1956.6 ± 0.2 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 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: 0.0576
• Residual factor for significantly intense reflections: 0.0423
• Weighted residual factors for significantly intense reflections: 0.1087
• Weighted residual factors for all reflections included in the refinement: 0.1192
• 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