Information card for entry 7119378

Structure parameters

• Chemical name: SN2
• Formula: C21 H18 Cl N O4
• Calculated formula: C21 H18 Cl N O4
• SMILES: Clc1ccccc1/C=C(C(=O)OC)\C[C@@]1(OC(=NC1=O)c1ccccc1)C
• Title of publication: Catalyst-controlled switch of regioselectivity in the asymmetric allylic alkylation of oxazolones with MBHCs
• Authors of publication: Zhu, Gongming; Yang, Junxian; Bao, Guangjun; Zhang, Ming; Li, Jing; Li, Yiping; Sun, Wangsheng; Hong, Liang; Wang, Rui
• Journal of publication: Chemical Communications
• Year of publication: 2016
• Journal volume: 52
• Journal issue: 50
• Pages of publication: 7882 - 7885
• a: 7.1668 ± 0.0004 Å
• b: 12.4455 ± 0.0008 Å
• c: 21.2096 ± 0.0012 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1891.78 ± 0.19 ų
• Cell temperature: 273.77 ± 0.1 K
• Ambient diffraction temperature: 273.77 ± 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: 0.0827
• Residual factor for significantly intense reflections: 0.0538
• Weighted residual factors for significantly intense reflections: 0.0962
• Weighted residual factors for all reflections included in the refinement: 0.1143
• Goodness-of-fit parameter for all reflections included in the refinement: 1.025
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No