Information card for entry 2007798

Structure parameters

• Chemical name: 4-(N, N-dimethylaminomethylene)-2-(2-nitrophenyl)-2-oxazolin-5-one
• Formula: C12 H11 N3 O4
• Calculated formula: C12 H11 N3 O4
• SMILES: O1C(=N/C(=C\N(C)C)C1=O)c1c(N(=O)=O)cccc1
• Title of publication: 4-(Dimethylaminomethylene)-2-(2-nitrophenyl)oxazol-5(4<i>H</i>)-one
• Authors of publication: Vijayalakshmi, L; Parthasarathi, V; Perumal, P.T; Majo, V.J
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1998
• Journal volume: 54
• Journal issue: 11
• Pages of publication: 1683 - 1685
• a: 8.049 ± 0.002 Å
• b: 12.756 ± 0.002 Å
• c: 6.209 ± 0.002 Å
• α: 98.82 ± 0.02°
• β: 100.94 ± 0.03°
• γ: 93.99 ± 0.02°
• Cell volume: 615.3 ± 0.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1031
• Residual factor for significantly intense reflections: 0.041
• Weighted residual factors for all reflections: 0.1341
• Weighted residual factors for significantly intense reflections: 0.1151
• Goodness-of-fit parameter for all reflections: 1.06
• Goodness-of-fit parameter for significantly intense reflections: 1.064
• Diffraction radiation wavelength: 0.70173 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No