Information card for entry 2237487

Structure parameters

• Chemical name: 4-Dimethylamino-1-(4-methoxyphenyl)-2,5-dioxo-2,5-dihydro-1<i>H</i>-pyrrole-3-carbonitrile
• Formula: C14 H13 N3 O3
• Calculated formula: C14 H13 N3 O3
• SMILES: O=C1N(C(=O)C(=C1N(C)C)C#N)c1ccc(OC)cc1
• Title of publication: 4-Dimethylamino-1-(4-methoxyphenyl)-2,5-dioxo-2,5-dihydro-1<i>H</i>-pyrrole-3-carbonitrile
• Authors of publication: Abdel-Wahab, Bakr F.; Mohamed, Hanan A.; Farahat, Abdelbasset A.; Ng, Seik Weng; Tiekink, Edward R. T.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2013
• Journal volume: 69
• Journal issue: 3
• Pages of publication: o437
• a: 12.7408 ± 0.0014 Å
• b: 7.852 ± 0.0009 Å
• c: 14.4194 ± 0.0018 Å
• α: 90°
• β: 115.163 ± 0.014°
• γ: 90°
• Cell volume: 1305.6 ± 0.3 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 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: 0.0996
• Residual factor for significantly intense reflections: 0.0535
• Weighted residual factors for significantly intense reflections: 0.1285
• Weighted residual factors for all reflections included in the refinement: 0.1525
• Goodness-of-fit parameter for all reflections included in the refinement: 1.037
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes