Information card for entry 2238201

Structure parameters

• Chemical name: 4-Methyl-5-(4-nitrobenzylidene)-2-oxo-2,5-dihydro-1<i>H</i>-pyrrole-3-carbonitrile
• Formula: C13 H9 N3 O3
• Calculated formula: C13 H9 N3 O3
• SMILES: O=C1N/C(C(=C1C#N)C)=C\c1ccc(N(=O)=O)cc1
• Title of publication: 4-Methyl-5-(4-nitrobenzylidene)-2-oxo-2,5-dihydro-1<i>H</i>-pyrrole-3-carbonitrile
• Authors of publication: Gainsford, Graeme J.; Bhuiyan, M. Delower. H.; Kay, Andrew J.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2013
• Journal volume: 69
• Journal issue: 7
• Pages of publication: o1158
• a: 3.7456 ± 0.0002 Å
• b: 14.9193 ± 0.0009 Å
• c: 21.6077 ± 0.0017 Å
• α: 90°
• β: 92.273 ± 0.007°
• γ: 90°
• Cell volume: 1206.53 ± 0.14 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0608
• Residual factor for significantly intense reflections: 0.048
• Weighted residual factors for significantly intense reflections: 0.131
• Weighted residual factors for all reflections included in the refinement: 0.139
• Goodness-of-fit parameter for all reflections included in the refinement: 1.052
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes