Information card for entry 2226592

Structure parameters

• Chemical name: <i>trans</i>-3-(3,4-Dimethoxyphenyl)-2-(4-nitrophenyl)prop-2-enenitrile
• Formula: C17 H14 N2 O4
• Calculated formula: C17 H14 N2 O4
• SMILES: O(c1cc(ccc1OC)/C=C(C#N)/c1ccc(N(=O)=O)cc1)C
• Title of publication: <i>trans</i>-3-(3,4-Dimethoxyphenyl)-2-(4-nitrophenyl)prop-2-enenitrile
• Authors of publication: Asiri, Abdullah M.; Khan, Salman A.; Tan, Kong Wai; Ng, Seik Weng
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2010
• Journal volume: 66
• Journal issue: 7
• Pages of publication: o1733
• a: 10.2211 ± 0.0008 Å
• b: 11.946 ± 0.0009 Å
• c: 12.2764 ± 0.001 Å
• α: 91.094 ± 0.001°
• β: 99.542 ± 0.001°
• γ: 100.156 ± 0.001°
• Cell volume: 1453.3 ± 0.2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0721
• Residual factor for significantly intense reflections: 0.0468
• Weighted residual factors for significantly intense reflections: 0.1172
• Weighted residual factors for all reflections included in the refinement: 0.1325
• Goodness-of-fit parameter for all reflections included in the refinement: 1.021
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes