Information card for entry 2011363

Structure parameters

• Formula: C14 H8 N2 O4 S
• Calculated formula: C14 H8 N2 O4 S
• SMILES: s1c(/C=C/C2OC(=O)c3ccccc3N=2)ccc1N(=O)=O
• Title of publication: 2-[2-(5-Nitro-2-thienyl)ethenyl]-4<i>H</i>-3,1-benzoxazine-4-one, 2-[2-(4-nitrophenyl)ethenyl]-4<i>H</i>-3,1-benzoxazine-4-one and 6,7-dimethoxy-2-[2-(4-nitrophenyl)ethenyl]-4<i>H</i>-3,1-benzoxazine-4-one
• Authors of publication: Kovalevsky, A. Yu.; Ponomarev, I. I.; Baranova, M. A.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2000
• Journal volume: 56
• Journal issue: 9
• Pages of publication: e408 - e409
• a: 7.0127 ± 0.0011 Å
• b: 12.524 ± 0.002 Å
• c: 14.477 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1271.5 ± 0.4 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• 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: 0.119
• Residual factor for significantly intense reflections: 0.051
• Weighted residual factors for all reflections: 0.142
• Weighted residual factors for all reflections included in the refinement: 0.1
• Goodness-of-fit parameter for all reflections: 0.963
• Goodness-of-fit parameter for all reflections included in the refinement: 1.179
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes