Information card for entry 2004450

Structure parameters

• Chemical name: 3,4-dihydro-3-methyl-6-nitro-2H-1,3-benzoxazin-2-one
• Formula: C9 H8 N2 O4
• Calculated formula: C9 H8 N2 O4
• SMILES: O1c2c(cc(N(=O)=O)cc2)CN(C1=O)C
• Title of publication: 3,4-Dihydro-3-methyl-6-nitro-2<i>H</i>-1,3-benzoxazin-2-one and <i>p</i>-Nitrophenyl Dimethylcarbamate
• Authors of publication: Waters, J. M.; Kitson, T. M.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1996
• Journal volume: 52
• Journal issue: 1
• Pages of publication: 101 - 104
• a: 6.042 ± 0.002 Å
• b: 13.688 ± 0.003 Å
• c: 10.904 ± 0.003 Å
• α: 90 ± 0.02°
• β: 99.13 ± 0.03°
• γ: 90 ± 0.02°
• Cell volume: 890.4 ± 0.4 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• 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: 0.1068
• Residual factor for significantly intense reflections: 0.0421
• Weighted residual factors for all reflections: 0.1683
• Weighted residual factors for significantly intense reflections: 0.1395
• Goodness-of-fit parameter for all reflections: 1.08
• Goodness-of-fit parameter for significantly intense reflections: 1.227
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No