Information card for entry 4516699

Structure parameters

• Formula: C23 H21 Cl N O2
• Calculated formula: C22 H21 Cl N2 O2
• SMILES: Clc1ccc2[nH]cc([C@H]3N(C=Cc4c3cccc4)C(=O)OC(C)(C)C)c2c1
• Title of publication: Enantioselective Dearomative Arylation of Isoquinolines
• Authors of publication: Zhang, Ming; Sun, Wangsheng; Zhu, Gongming; Bao, Guangjun; Zhang, Bangzhi; Hong, Liang; Li, Min; Wang, Rui
• Journal of publication: ACS Catalysis
• Year of publication: 2016
• Journal volume: 6
• Journal issue: 8
• Pages of publication: 5290
• a: 9.5413 ± 0.0005 Å
• b: 12.5331 ± 0.0012 Å
• c: 16.6646 ± 0.0014 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1992.8 ± 0.3 ų
• Cell temperature: 295.14 ± 0.1 K
• Ambient diffraction temperature: 295.14 ± 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: 0.1522
• Residual factor for significantly intense reflections: 0.0734
• Weighted residual factors for significantly intense reflections: 0.1357
• Weighted residual factors for all reflections included in the refinement: 0.1892
• Goodness-of-fit parameter for all reflections included in the refinement: 1.035
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No