Information card for entry 2238692

Structure parameters

• Common name: Methyl 8-bromo-3-[1-(4-methoxyphenyl)-4-oxo-3-phenylazetidin-2-yl]-1-methyl-1,2,3,3a,4,9b-hexahydrochromeno[4,3-<i>b</i>]pyrrole-3a-carboxylate
• Formula: C30 H29 Br N2 O5
• Calculated formula: C30 H29 Br N2 O5
• SMILES: COc1ccc(cc1)N1C(=O)[C@@H]([C@H]1[C@@H]1CN([C@@H]2[C@]1(COc1c2cc(cc1)Br)C(=O)OC)C)c1ccccc1
• Title of publication: Methyl 8-bromo-3-[1-(4-methoxyphenyl)-4-oxo-3-phenylazetidin-2-yl]-1-methyl-1,2,3,3a,4,9b-hexahydrochromeno[4,3-<i>b</i>]pyrrole-3a-carboxylate
• Authors of publication: Sharmila, P.; Jagadeesan, G.; Raju, Rajesh; Raghavachary, Raghunathan; Aravindhan, S.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2013
• Journal volume: 69
• Journal issue: 10
• Pages of publication: o1570
• a: 10.904 ± 0.005 Å
• b: 10.765 ± 0.005 Å
• c: 11.405 ± 0.005 Å
• α: 90°
• β: 91.681 ± 0.005°
• γ: 90°
• Cell volume: 1338.2 ± 1.1 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0429
• Residual factor for significantly intense reflections: 0.0297
• Weighted residual factors for significantly intense reflections: 0.0617
• Weighted residual factors for all reflections included in the refinement: 0.0652
• Goodness-of-fit parameter for all reflections included in the refinement: 0.96
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No