Information card for entry 2222639

Structure parameters

• Chemical name: Methyl 3-(4-bromophenyl)-1-methyl-1,2,3,3a,4,9b- hexahydrobenzo[<i>f</i>]chromeno[4,3-<i>b</i>]pyrrole-3a-carboxylate
• Formula: C24 H22 Br N O3
• Calculated formula: C24 H22 Br N O3
• SMILES: [C@@H]12c3c4ccccc4ccc3OC[C@@]1([C@@H](CN2C)c1ccc(cc1)Br)C(=O)OC.[C@H]12c3c4ccccc4ccc3OC[C@]1([C@H](CN2C)c1ccc(cc1)Br)C(=O)OC
• Title of publication: Methyl 3-(4-bromophenyl)-1-methyl-1,2,3,3a,4,9b-hexahydrobenzo[<i>f</i>]chromeno[4,3-<i>b</i>]pyrrole-3a-carboxylate
• Authors of publication: Nirmala, S.; Kamala, E. Theboral Sugi; Sudha, L.; Kathiravan, S.; Raghunathan, R.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2009
• Journal volume: 65
• Journal issue: 8
• Pages of publication: o2028 - o2029
• a: 12.7856 ± 0.0004 Å
• b: 19.9348 ± 0.0006 Å
• c: 8.0189 ± 0.0003 Å
• α: 90°
• β: 106.163 ± 0.002°
• γ: 90°
• Cell volume: 1963.06 ± 0.11 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: 0.0729
• Residual factor for significantly intense reflections: 0.0381
• Weighted residual factors for significantly intense reflections: 0.0898
• Weighted residual factors for all reflections included in the refinement: 0.1018
• Goodness-of-fit parameter for all reflections included in the refinement: 1.017
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes