Information card for entry 4133548

Structure parameters

• Formula: C21 H21 Br N2 O4 S
• Calculated formula: C21 H21 Br N2 O4 S
• SMILES: Brc1ccc([C@@H]2N(S(=O)(=O)c3ccc(cc3)C)[C@@](C[C@@H]2C#N)(C(=O)OC)C)cc1
• Title of publication: Well-Designed Phosphine-Urea Ligand for Highly Diastereo- and Enantioselective 1,3-Dipolar Cycloaddition of Methacrylonitrile: A Combined Experimental and Theoretical Study.
• Authors of publication: Xiong, Yang; Du, Zhuanzhuan; Chen, Haohua; Yang, Zhao; Tan, Qiuyuan; Zhang, Changhui; Zhu, Lei; Lan, Yu; Zhang, Min
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2019
• Journal volume: 141
• Journal issue: 2
• Pages of publication: 961 - 971
• a: 9.133 ± 0.0004 Å
• b: 12.6163 ± 0.0004 Å
• c: 10.2204 ± 0.0003 Å
• α: 90°
• β: 113.676 ± 0.004°
• γ: 90°
• Cell volume: 1078.52 ± 0.07 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 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: 0.0518
• Residual factor for significantly intense reflections: 0.0396
• Weighted residual factors for significantly intense reflections: 0.086
• Weighted residual factors for all reflections included in the refinement: 0.093
• Goodness-of-fit parameter for all reflections included in the refinement: 1.066
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No