Information card for entry 1553556

Structure parameters

• Formula: C29 H25 Cl N2 O8 S
• Calculated formula: C29 H25 Cl N2 O8 S
• SMILES: Clc1ccc([C@@H]2N(S(=O)(=O)c3ccc(cc3)C)[C@@H]([C@@H](N3C(=O)c4c(C3=O)cccc4)[C@@H]2C(=O)OC)C(=O)OC)cc1
• Title of publication: The facile and stereoselective synthesis of pyrrolidine β-amino acids via copper(i)-catalyzed asymmetric 1,3-dipolar cycloaddition
• Authors of publication: He, Fu-Sheng; Li, Cong-Shan; Deng, Hua; Zheng, Xing; Yang, Zhong-Tao; Deng, Wei-Ping
• Journal of publication: Organic Chemistry Frontiers
• Year of publication: 2017
• Journal volume: 4
• Journal issue: 1
• Pages of publication: 52
• a: 11.4186 ± 0.0019 Å
• b: 9.7011 ± 0.0017 Å
• c: 13.152 ± 0.002 Å
• α: 90°
• β: 92.473 ± 0.004°
• γ: 90°
• Cell volume: 1455.5 ± 0.4 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: 0.0552
• Residual factor for significantly intense reflections: 0.0461
• Weighted residual factors for significantly intense reflections: 0.1112
• Weighted residual factors for all reflections included in the refinement: 0.1179
• Goodness-of-fit parameter for all reflections included in the refinement: 1
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No