Information card for entry 4133549

Structure parameters

• Formula: C20 H20 N2 O2
• Calculated formula: C20 H20 N2 O2
• SMILES: O(C(=O)[C@@]1(N[C@H](c2ccccc2)[C@@](C#N)(c2ccccc2)C1)C)C
• 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: 9.3729 ± 0.0006 Å
• b: 11.919 ± 0.0013 Å
• c: 15.7115 ± 0.0012 Å
• α: 90°
• β: 90.581 ± 0.007°
• γ: 90°
• Cell volume: 1755.1 ± 0.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.1206
• Residual factor for significantly intense reflections: 0.0821
• Weighted residual factors for significantly intense reflections: 0.1994
• Weighted residual factors for all reflections included in the refinement: 0.2303
• Goodness-of-fit parameter for all reflections included in the refinement: 1.049
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No