Information card for entry 2220385

Structure parameters

• Chemical name: 6-Chloro-2<i>H</i>-1,4-benzoxazin-3(4<i>H</i>)-one
• Formula: C8 H6 Cl N O2
• Calculated formula: C8 H6 Cl N O2
• SMILES: Clc1cc2NC(=O)COc2cc1
• Title of publication: 6-Chloro-2<i>H</i>-1,4-benzoxazin-3(4<i>H</i>)-one
• Authors of publication: Zhuang, Wen-Chang; Xie, Yong-Sheng
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2008
• Journal volume: 64
• Journal issue: 12
• Pages of publication: o2369
• a: 4.5359 ± 0.0006 Å
• b: 7.7 ± 0.001 Å
• c: 21.281 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 743.27 ± 0.17 ų
• Cell temperature: 273 ± 2 K
• Ambient diffraction temperature: 273 ± 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: 0.0455
• Residual factor for significantly intense reflections: 0.0383
• Weighted residual factors for significantly intense reflections: 0.0854
• Weighted residual factors for all reflections included in the refinement: 0.0883
• Goodness-of-fit parameter for all reflections included in the refinement: 1.07
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes