Information card for entry 2226004

Structure parameters

• Chemical name: 6-Chloro-8-methyl-4<i>H</i>-3,1-benzoxazine-2,4(1<i>H</i>)-dione
• Formula: C9 H6 Cl N O3
• Calculated formula: C9 H6 Cl N O3
• SMILES: Clc1cc2c(NC(=O)OC2=O)c(c1)C
• Title of publication: 6-Chloro-8-methyl-4<i>H</i>-3,1-benzoxazine-2,4(1<i>H</i>)-dione
• Authors of publication: Zhou, Yan-Ling; Wang, Hua; Zhao, Min
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2010
• Journal volume: 66
• Journal issue: 5
• Pages of publication: o1127
• a: 8.3019 ± 0.0012 Å
• b: 13.1322 ± 0.0018 Å
• c: 15.742 ± 0.002 Å
• α: 90°
• β: 99.675 ± 0.009°
• γ: 90°
• Cell volume: 1691.8 ± 0.4 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0539
• Residual factor for significantly intense reflections: 0.0416
• Weighted residual factors for significantly intense reflections: 0.1005
• Weighted residual factors for all reflections included in the refinement: 0.1066
• Goodness-of-fit parameter for all reflections included in the refinement: 1.013
• Diffraction radiation wavelength: 1.54186 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes