Information card for entry 1514292

Structure parameters

• Formula: C20 H19 Cl N2 O4
• Calculated formula: C20 H19 Cl N2 O4
• SMILES: Clc1c([C@@H](c2c3ccccc3[nH]c2)C(N)(C(=O)OC)C(=O)OC)cccc1
• Title of publication: Catalytic asymmetric direct α-alkylation of amino esters by aldehydes via imine activation
• Authors of publication: Xu, Biao; Shi, Li-Li; Zhang, Yu-Zu; Wu, Zhi-Jun; Fu, Li-Na; Luo, Chun-Qin; Zhang, Lan-Xi; Peng, Yun-Gui; Guo, Qi-Xiang
• Journal of publication: Chemical Science
• Year of publication: 2014
• Journal volume: 5
• Journal issue: 5
• Pages of publication: 1988
• a: 11.1925 ± 0.0012 Å
• b: 8.1206 ± 0.0009 Å
• c: 21.465 ± 0.002 Å
• α: 90°
• β: 101.402 ± 0.003°
• γ: 90°
• Cell volume: 1912.4 ± 0.3 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 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: 0.044
• Residual factor for significantly intense reflections: 0.0381
• Weighted residual factors for significantly intense reflections: 0.1157
• Weighted residual factors for all reflections included in the refinement: 0.1229
• Goodness-of-fit parameter for all reflections included in the refinement: 1.085
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No