Information card for entry 4036732

Structure parameters

• Formula: C27 H38 Br N O3
• Calculated formula: C27 H38 Br N O3
• SMILES: Brc1cc([C@H](c2cc(c(O)c(c2)C(C)(C)C)C(C)(C)C)[C@@H](N)C(=O)OC(C)(C)C)ccc1
• Title of publication: Diastereoselective and Enantioselective Synthesis of Unsymmetric β,β-Diaryl-α-Amino Acid Esters via Organocatalytic 1,6-Conjugate Addition of para-Quinone Methides.
• Authors of publication: Zhang, Xiang-Zhi; Deng, Yu-Hua; Yan, Xu; Yu, Ke-Yin; Wang, Fang-Xin; Ma, Xiao-Yan; Fan, Chun-An
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2016
• Journal volume: 81
• Journal issue: 13
• Pages of publication: 5655 - 5662
• a: 9.5696 ± 0.0007 Å
• b: 10.6323 ± 0.0006 Å
• c: 26.1335 ± 0.0014 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2659 ± 0.3 ų
• Cell temperature: 300.79 ± 0.1 K
• Ambient diffraction temperature: 300.79 ± 0.1 K
• Number of distinct elements: 5
• 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: 0.0479
• Residual factor for significantly intense reflections: 0.0419
• Weighted residual factors for significantly intense reflections: 0.1078
• Weighted residual factors for all reflections included in the refinement: 0.1173
• Goodness-of-fit parameter for all reflections included in the refinement: 1.09
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No