Information card for entry 2231767

Structure parameters

• Chemical name: 1-Benzyl-<i>N</i>-methyl-1<i>H</i>-pyrrole-2-carboxamide
• Formula: C13 H14 N2 O
• Calculated formula: C13 H14 N2 O
• SMILES: C(=O)(c1n(Cc2ccccc2)ccc1)NC
• Title of publication: A second monoclinic polymorph of 1-benzyl-<i>N</i>-methyl-1<i>H</i>-pyrrole-2-carboxamide
• Authors of publication: Wang, Chang Jun; Zeng, Xiang Chao; Xu, Shi Hai
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 9
• Pages of publication: o2235
• a: 5.4326 ± 0.0004 Å
• b: 22.5218 ± 0.0016 Å
• c: 9.7358 ± 0.0005 Å
• α: 90°
• β: 101.676 ± 0.006°
• γ: 90°
• Cell volume: 1166.55 ± 0.14 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: 0.1008
• Residual factor for significantly intense reflections: 0.0632
• Weighted residual factors for significantly intense reflections: 0.1452
• Weighted residual factors for all reflections included in the refinement: 0.1687
• Goodness-of-fit parameter for all reflections included in the refinement: 1.024
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes