Information card for entry 7119377

Structure parameters

• Chemical name: 3ca'
• Formula: C20 H15 Cl N2 O2
• Calculated formula: C20 H15 Cl N2 O2
• SMILES: Clc1ccccc1[C@@H](C(=C)C#N)[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: 7.174 ± 0.0007 Å
• b: 14.3271 ± 0.0014 Å
• c: 17.4194 ± 0.0017 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1790.4 ± 0.3 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 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: 0.0328
• Residual factor for significantly intense reflections: 0.028
• Weighted residual factors for significantly intense reflections: 0.0632
• Weighted residual factors for all reflections included in the refinement: 0.0661
• Goodness-of-fit parameter for all reflections included in the refinement: 1.004
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No