Information card for entry 4037805

Structure parameters

• Formula: C16 H14 Cl N O
• Calculated formula: C16 H14 Cl N O
• SMILES: ClC[C@]1(OC(=Nc2c1cccc2)C)c1ccccc1
• Title of publication: Enantioselective Syntheses of 4H-3,1-Benzoxazines via Catalytic Asymmetric Chlorocyclization of o-Vinylanilides.
• Authors of publication: Xie, Qinxia; Long, Hai-Jiao; Zhang, Qiong-Yin; Tang, Pei; Deng, Jun
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2019
• a: 8.3171 ± 0.0004 Å
• b: 10.6442 ± 0.0005 Å
• c: 15.5771 ± 0.0009 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1379.02 ± 0.12 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 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: 0.0646
• Residual factor for significantly intense reflections: 0.0477
• Weighted residual factors for significantly intense reflections: 0.0985
• Weighted residual factors for all reflections included in the refinement: 0.1109
• Goodness-of-fit parameter for all reflections included in the refinement: 1.112
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No