Information card for entry 4113127

Structure parameters

• Formula: C31 H38 Br2 N2 O4
• Calculated formula: C31 H38 Br2 N2 O4
• SMILES: Brc1cc2N(C(=O)[C@@](c2cc1OC)(C)C[C@@H]1CC(C[C@H]1C[C@@]1(C(=O)N(c2cc(Br)c(OC)cc12)C)C)(C)C)C.Brc1cc2N(C(=O)[C@](c2cc1OC)(C)C[C@H]1CC(C[C@@H]1C[C@]1(C(=O)N(c2cc(Br)c(OC)cc12)C)C)(C)C)C
• Title of publication: Asymmetric Synthesis of Pyrrolidinoindolines. Application for the Practical Total Synthesis of (-)-Phenserine
• Authors of publication: Audris Huang; Jeremy J. Kodanko; Larry E. Overman
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2004
• Journal volume: 126
• Pages of publication: 14043 - 14053
• a: 11.0019 ± 0.0019 Å
• b: 22.129 ± 0.004 Å
• c: 12.341 ± 0.002 Å
• α: 90°
• β: 91.705 ± 0.003°
• γ: 90°
• Cell volume: 3003.2 ± 0.9 ų
• Cell temperature: 163 ± 2 K
• Ambient diffraction temperature: 163 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0836
• Residual factor for significantly intense reflections: 0.0479
• Weighted residual factors for significantly intense reflections: 0.111
• Weighted residual factors for all reflections included in the refinement: 0.1253
• Goodness-of-fit parameter for all reflections included in the refinement: 1.027
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No