Information card for entry 7158336

Structure parameters

• Formula: C27 H26 Br2 N2 O4 S
• Calculated formula: C27 H26 Br2 N2 O4 S
• SMILES: BrC(C(=O)N(OCc1ccc(Br)cc1)[C@@H]1C(=C)N(S(=O)(=O)c2ccc(cc2)C)c2c1cccc2)(C)C
• Title of publication: Box-copper catalyzed cascade asymmetric amidation for chiral <i>exo</i>-methylene aminoindoline derivatives.
• Authors of publication: Yang, Xiao-Peng; Lv, Hao-Peng; Yang, Hao-Di; Wang, Bai-Lin; Wang, Xing-Wang
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2021
• Journal volume: 19
• Journal issue: 43
• Pages of publication: 9373 - 9378
• a: 8.9489 ± 0.0003 Å
• b: 10.214 ± 0.0002 Å
• c: 29.3155 ± 0.0006 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2679.56 ± 0.12 ų
• Cell temperature: 223 ± 2 K
• Ambient diffraction temperature: 223 ± 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: 0.0638
• Residual factor for significantly intense reflections: 0.0614
• Weighted residual factors for significantly intense reflections: 0.1504
• Weighted residual factors for all reflections included in the refinement: 0.154
• Goodness-of-fit parameter for all reflections included in the refinement: 1.125
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No