Information card for entry 7120864

Structure parameters

• Formula: C21 H24 Br N O6 S
• Calculated formula: C21 H24 Br N O6 S
• SMILES: Brc1ccc([C@@H](C(C(=O)OCC)C(=O)OCC)NS(=O)(=O)c2ccc(C)cc2)cc1
• Title of publication: A Novel Homobimetallic Nickel Complex for Asymmetric Direct Mannich Reaction of Imines: A Practical Method on a Multi-Gram Scale
• Authors of publication: Zhou, Hui; Zhang, Shixiong; Deng, Ping; Zhou, Jing; Liu, Mouxiong; Liang, Guojuan; Xiong, Yan
• Journal of publication: Chemical Communications
• Year of publication: 2017
• a: 9.7594 ± 0.0011 Å
• b: 12.6345 ± 0.0014 Å
• c: 17.835 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2199.1 ± 0.4 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0596
• Residual factor for significantly intense reflections: 0.0446
• Weighted residual factors for significantly intense reflections: 0.1001
• Weighted residual factors for all reflections included in the refinement: 0.1059
• Goodness-of-fit parameter for all reflections included in the refinement: 1.072
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No