Information card for entry 4133550

Structure parameters

• Formula: C13 H13 Br N2 O2
• Calculated formula: C13 H13 Br N2 O2
• SMILES: Brc1ccc(cc1)[C@H]1[C@H](C[C@H](N1)C(=O)OC)C#N
• 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: 10.4672 ± 0.0006 Å
• b: 5.745 ± 0.0003 Å
• c: 11.4377 ± 0.0007 Å
• α: 90°
• β: 110.754 ± 0.007°
• γ: 90°
• Cell volume: 643.16 ± 0.07 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 2 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.08
• Residual factor for significantly intense reflections: 0.0454
• Weighted residual factors for significantly intense reflections: 0.0861
• Weighted residual factors for all reflections included in the refinement: 0.0995
• Goodness-of-fit parameter for all reflections included in the refinement: 1.03
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No