Information card for entry 4133547

Structure parameters

• Formula: C20 H16 Br Cl N2 O3
• Calculated formula: C20 H16 Br Cl N2 O3
• SMILES: Brc1ccc(C(=O)N2[C@H](C(=O)OC)C[C@@](Cl)([C@@H]2c2ccccc2)C#N)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: 10.3858 ± 0.0004 Å
• b: 11.1289 ± 0.0005 Å
• c: 17.4363 ± 0.0008 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2015.33 ± 0.15 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 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: 0.0832
• Residual factor for significantly intense reflections: 0.0501
• Weighted residual factors for significantly intense reflections: 0.1056
• Weighted residual factors for all reflections included in the refinement: 0.1272
• Goodness-of-fit parameter for all reflections included in the refinement: 1.025
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No