Information card for entry 1545324

Structure parameters

• Formula: C15 H12 Cl N O2
• Calculated formula: C15 H12 Cl N O2
• SMILES: ClCC1(OC(=O)Nc2c1cccc2)c1ccccc1
• Title of publication: Catalytic Asymmetric Chlorocyclization of 2-Vinylphenylcarbamates for Synthesis of 1,4-Dihydro-2H-3,1-benzoxazin-2-one Derivatives.
• Authors of publication: Yu, Yan-Min; Huang, Ya-Nan; Deng, Jun
• Journal of publication: Organic letters
• Year of publication: 2017
• Journal volume: 19
• Journal issue: 5
• Pages of publication: 1224 - 1227
• a: 8.71 ± 0.006 Å
• b: 16.465 ± 0.009 Å
• c: 9.372 ± 0.005 Å
• α: 90°
• β: 103.207 ± 0.014°
• γ: 90°
• Cell volume: 1308.5 ± 1.3 ų
• Cell temperature: 113 K
• Ambient diffraction temperature: 113 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.066
• Residual factor for significantly intense reflections: 0.0414
• Weighted residual factors for significantly intense reflections: 0.0918
• Weighted residual factors for all reflections included in the refinement: 0.0993
• Goodness-of-fit parameter for all reflections included in the refinement: 1.044
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No