Information card for entry 2009181

Structure parameters

• Formula: C9 H6 N2 O4
• Calculated formula: C9 H6 N2 O4
• SMILES: o1c(=O)c2c(nc1C)cc(N(=O)=O)cc2
• Title of publication: 2-Methyl-7-nitro-4<i>H</i>-3,1-benzoxazin-4-one
• Authors of publication: Kovalevsky, A. Yu.; Ponomarev, I. I.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1999
• Journal volume: 55
• Journal issue: 11
• Pages of publication: IUC9900136
• a: 10.72 ± 0.002 Å
• b: 10.7 ± 0.002 Å
• c: 15.35 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1760.7 ± 0.5 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.072
• Residual factor for significantly intense reflections: 0.041
• Weighted residual factors for all reflections: 0.149
• Weighted residual factors for all reflections included in the refinement: 0.119
• Goodness-of-fit parameter for all reflections: 1
• Goodness-of-fit parameter for all reflections included in the refinement: 1.195
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes