Information card for entry 2223448

Structure parameters

• Chemical name: Methyl 9-(4-bromophenyl)-8a,9,9a,10,11,12,13,14a-octahydro-8<i>H</i>- benzo[<i>f</i>]chromeno[3,4-<i>b</i>]indolizine-8a-carboxylate
• Formula: C27 H26 Br N O3
• Calculated formula: C27 H26 Br N O3
• SMILES: c12ccccc1ccc1c2[C@H]2[C@@](CO1)([C@H]([C@@H]1CCCCN21)c1ccc(cc1)Br)C(=O)OC.c12ccccc1ccc1c2[C@@H]2[C@](CO1)([C@@H]([C@H]1CCCCN21)c1ccc(cc1)Br)C(=O)OC
• Title of publication: Methyl 9-(4-bromophenyl)-8a,9,9a,10,11,12,13,14a-octahydro-8<i>H</i>-benzo[<i>f</i>]chromeno[3,4-<i>b</i>]indolizine-8a-carboxylate
• Authors of publication: Gunasekaran, B.; Kathiravan, S.; Raghunathan, R.; Chakkaravarthi, G.; Manivannan, V.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2009
• Journal volume: 65
• Journal issue: 10
• Pages of publication: o2550
• a: 18.4405 ± 0.0008 Å
• b: 18.4405 ± 0.0008 Å
• c: 11.4828 ± 0.0008 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 3381.6 ± 0.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 147
• Hermann-Mauguin space group symbol: P -3
• Hall space group symbol: -P 3
• Residual factor for all reflections: 0.1102
• Residual factor for significantly intense reflections: 0.0423
• Weighted residual factors for significantly intense reflections: 0.0946
• Weighted residual factors for all reflections included in the refinement: 0.1075
• Goodness-of-fit parameter for all reflections included in the refinement: 0.849
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes