Information card for entry 2228598

Structure parameters

• Chemical name: 3-Ethyl 2-methyl 8-bromo-2-phenyl- 1,2,3,3a,4,9b-hexahydrochromeno[4,3-<i>b</i>]pyrrole-2,3-dicarboxylate
• Formula: C22 H22 Br N O5
• Calculated formula: C22 H22 Br N O5
• SMILES: CCOC(=O)[C@@H]1[C@H]2COc3c([C@@H]2N[C@@]1(C(=O)OC)c1ccccc1)cc(cc3)Br.CCOC(=O)[C@H]1[C@@H]2COc3c([C@H]2N[C@]1(C(=O)OC)c1ccccc1)cc(cc3)Br
• Title of publication: 3-Ethyl 2-methyl 8-bromo-2-phenyl-1,2,3,3a,4,9b-hexahydrochromeno[4,3-<i>b</i>]pyrrole-2,3-dicarboxylate
• Authors of publication: He, Long
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2010
• Journal volume: 66
• Journal issue: 12
• Pages of publication: o3075
• a: 11.1046 ± 0.0008 Å
• b: 11.1633 ± 0.0006 Å
• c: 17.9779 ± 0.0009 Å
• α: 90°
• β: 107.856 ± 0.006°
• γ: 90°
• Cell volume: 2121.3 ± 0.2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 13
• Hermann-Mauguin space group symbol: P 1 2/c 1
• Hall space group symbol: -P 2yc
• Residual factor for all reflections: 0.0855
• Residual factor for significantly intense reflections: 0.0468
• Weighted residual factors for significantly intense reflections: 0.1313
• Weighted residual factors for all reflections included in the refinement: 0.1371
• Goodness-of-fit parameter for all reflections included in the refinement: 1.064
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes