Information card for entry 4108579

Structure parameters

• Formula: C30 H27 Br N2 O4 S
• Calculated formula: C30 H27 Br N2 O4 S
• SMILES: Brc1ccc([C@H](NS(=O)(=O)c2ccc(cc2)C)[C@H](N=C(c2ccccc2)c2ccccc2)C(=O)OC)cc1
• Title of publication: Highly Diastereoselective Switchable Enantioselective Mannich Reaction of Glycine Derivatives with Imines
• Authors of publication: Xiao-Xia Yan; Qian Peng; Qing Li; Kai Zhang; Jun Yao; Xue-Long Hou; Yun-Dong Wu
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2008
• Journal volume: 130
• Pages of publication: 14362 - 14363
• a: 10.636 ± 0.005 Å
• b: 9.558 ± 0.004 Å
• c: 13.761 ± 0.006 Å
• α: 90°
• β: 92.638 ± 0.008°
• γ: 90°
• Cell volume: 1397.4 ± 1.1 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.1239
• Residual factor for significantly intense reflections: 0.0698
• Weighted residual factors for significantly intense reflections: 0.1615
• Weighted residual factors for all reflections included in the refinement: 0.189
• Goodness-of-fit parameter for all reflections included in the refinement: 0.865
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No