Information card for entry 2221860

Structure parameters

• Chemical name: 4-Benzyl-7-chloro-2<i>H</i>-1,4-benzoxazin-3(4<i>H</i>)-one
• Formula: C15 H12 Cl N O2
• Calculated formula: C15 H12 Cl N O2
• SMILES: Clc1ccc2c(c1)OCC(=O)N2Cc1ccccc1
• Title of publication: 4-Benzyl-7-chloro-2<i>H</i>-1,4-benzoxazin-3(4<i>H</i>)-one
• Authors of publication: Li, Zhu-Bo; Yang, Hao; Xie, Yong-Sheng; Zhao, Chen-Guang
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2009
• Journal volume: 65
• Journal issue: 5
• Pages of publication: o1019
• a: 5.0894 ± 0.0011 Å
• b: 12.63 ± 0.003 Å
• c: 20.07 ± 0.004 Å
• α: 90°
• β: 91.833 ± 0.004°
• γ: 90°
• Cell volume: 1289.4 ± 0.5 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 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: 0.0797
• Residual factor for significantly intense reflections: 0.0438
• Weighted residual factors for significantly intense reflections: 0.1027
• Weighted residual factors for all reflections included in the refinement: 0.1209
• Goodness-of-fit parameter for all reflections included in the refinement: 1.02
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes