Information card for entry 4514201

Structure parameters

• Formula: C30 H30 Br N3 O4
• Calculated formula: C30 H30 Br N3 O4
• SMILES: Brc1cc2[C@@](NC(=O)OC(C)(C)C)([C@@]34[C@H](OCC4)Nc4ccccc34)C(=O)N(c2cc1)Cc1ccccc1
• Title of publication: Catalyst-Controlled Chemoselective and Enantioselective Reactions of Tryptophols with Isatin-Derived Imines
• Authors of publication: Jiang, Fei; Zhao, Dan; Yang, Xue; Yuan, Fu-Ru; Mei, Guang-Jian; Shi, Feng
• Journal of publication: ACS Catalysis
• Year of publication: 2017
• Journal volume: 7
• Journal issue: 10
• Pages of publication: 6984
• a: 8.2547 ± 0.0002 Å
• b: 11.7633 ± 0.0002 Å
• c: 28.9888 ± 0.0007 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2814.89 ± 0.11 ų
• Cell temperature: 296 K
• Ambient diffraction temperature: 296 K
• Number of distinct elements: 5
• 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: 0.0529
• Residual factor for significantly intense reflections: 0.0404
• Weighted residual factors for significantly intense reflections: 0.1009
• Weighted residual factors for all reflections included in the refinement: 0.1097
• Goodness-of-fit parameter for all reflections included in the refinement: 1.025
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No