Information card for entry 2234578

Structure parameters

• Chemical name: 4-(2,3-Dimethoxyphenyl)-1<i>H</i>-pyrrole-3-carbonitrile
• Formula: C13 H12 N2 O2
• Calculated formula: C13 H12 N2 O2
• SMILES: c1c(c(c[nH]1)C#N)c1cccc(c1OC)OC
• Title of publication: 4-(2,3-Dimethoxyphenyl)-1<i>H</i>-pyrrole-3-carbonitrile
• Authors of publication: Chen, Qing-Hao; Meng, Fan-Wei; Dong, Gui-Jun; Wang, Xiao-Dan; Gao, Jin-Sheng
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2012
• Journal volume: 68
• Journal issue: 5
• Pages of publication: o1567
• a: 17.527 ± 0.004 Å
• b: 9.6576 ± 0.0019 Å
• c: 14.237 ± 0.003 Å
• α: 90°
• β: 106.92 ± 0.03°
• γ: 90°
• Cell volume: 2305.6 ± 0.9 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.0601
• Residual factor for significantly intense reflections: 0.045
• Weighted residual factors for significantly intense reflections: 0.1209
• Weighted residual factors for all reflections included in the refinement: 0.1287
• Goodness-of-fit parameter for all reflections included in the refinement: 1.07
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes