Information card for entry 4027099

Structure parameters

• Formula: C26 H31 Br N2 O9 S
• Calculated formula: C26 H31 Br N2 O9 S
• SMILES: Brc1cc2N(C(=O)[C@](Nc3ccc(OC)cc3)(c2cc1)[C@@H](OS(=O)(=O)C)C(=O)C)Cc1ccccc1.O.O.O
• Title of publication: Enantioselective and Solvent-Controlled Diastereoselective Mannich Reaction of Isatin Imines with Hydroxyacetone: Synthesis of 3-Substituted 3-Aminooxindoles
• Authors of publication: Qi-Xiang Guo; Yu-Wan Liu; Xing-Cheng Li; Ling-Zhi Zhong; Yun-Gui Peng
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2012
• Journal volume: 77
• Pages of publication: 3589 - 3594
• a: 20.639 ± 0.011 Å
• b: 20.639 ± 0.011 Å
• c: 13.164 ± 0.007 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 5607 ± 5 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 6
• Space group number: 80
• Hermann-Mauguin space group symbol: I 41
• Hall space group symbol: I 4bw
• Residual factor for all reflections: 0.0955
• Residual factor for significantly intense reflections: 0.0552
• Weighted residual factors for significantly intense reflections: 0.1588
• Weighted residual factors for all reflections included in the refinement: 0.1922
• Goodness-of-fit parameter for all reflections included in the refinement: 1.062
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No