Information card for entry 4124244

Structure parameters

• Formula: C31 H29 Br N2 O2 S
• Calculated formula: C31 H29 Br N2 O2 S
• SMILES: Brc1cc2[C@@]3([C@@H](CN([C@@H]3N(c2cc1)Cc1ccccc1)S(=O)(=O)c1ccc(cc1)C)c1ccccc1)C
• Title of publication: Copper(I)-Catalyzed Kinetic Resolution of N-Sulfonylaziridines with Indoles: Efficient Construction of Pyrroloindolines.
• Authors of publication: Chai, Zhuo; Zhu, You-Min; Yang, Pei-Jun; Wang, Shaoyin; Wang, Shaowu; Liu, Zhen; Yang, Gaosheng
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2015
• Journal volume: 137
• Journal issue: 32
• Pages of publication: 10088 - 10091
• a: 8.4158 ± 0.0014 Å
• b: 15.141 ± 0.002 Å
• c: 21.41 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2728.1 ± 0.7 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0815
• Residual factor for significantly intense reflections: 0.0461
• Weighted residual factors for significantly intense reflections: 0.1223
• Weighted residual factors for all reflections included in the refinement: 0.1375
• Goodness-of-fit parameter for all reflections included in the refinement: 1.031
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No