Information card for entry 2241461

Structure parameters

• Chemical name: 1-Benzyl-4-formyl-1<i>H</i>-pyrrole-3-carboxamide
• Formula: C13 H12 N2 O2
• Calculated formula: C13 H12 N2 O2
• SMILES: c1(ccccc1)Cn1cc(c(c1)C=O)C(=O)N
• Title of publication: Crystal structure of 1-benzyl-4-formyl-1<i>H</i>-pyrrole-3-carboxamide
• Authors of publication: Zhong, Qi-Di; Hu, Sheng-Quan; Yan, Hong
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2016
• Journal volume: 72
• Journal issue: 2
• Pages of publication: 133 - 135
• a: 5.5296 ± 0.0006 Å
• b: 23.083 ± 0.003 Å
• c: 9.3088 ± 0.0009 Å
• α: 90°
• β: 112.94 ± 0.005°
• γ: 90°
• Cell volume: 1094.2 ± 0.2 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: 0.0358
• Residual factor for significantly intense reflections: 0.0342
• Weighted residual factors for significantly intense reflections: 0.1202
• Weighted residual factors for all reflections included in the refinement: 0.1226
• Goodness-of-fit parameter for all reflections included in the refinement: 1.004
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes