Information card for entry 2004451

Structure parameters

• Chemical name: p-nitrophenyl dimethylcarbamate
• Formula: C9 H10 N2 O4
• Calculated formula: C9 H10 N2 O4
• SMILES: O(c1ccc(N(=O)=O)cc1)C(=O)N(C)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: 11.207 ± 0.002 Å
• b: 12.195 ± 0.001 Å
• c: 7.3631 ± 0.0009 Å
• α: 90 ± 0.01°
• β: 90 ± 0.01°
• γ: 90 ± 0.01°
• Cell volume: 1006.3 ± 0.2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 29
• Hermann-Mauguin space group symbol: P c a 21
• Hall space group symbol: P 2c -2ac
• Residual factor for all reflections: 0.0865
• Residual factor for significantly intense reflections: 0.0465
• Weighted residual factors for all reflections: 0.165
• Weighted residual factors for significantly intense reflections: 0.1433
• Goodness-of-fit parameter for all reflections: 1.106
• Goodness-of-fit parameter for significantly intense reflections: 1.24
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No