Information card for entry 2234769

Structure parameters

• Chemical name: 1-(3,5-Dimethoxybenzyl)-1<i>H</i>-pyrrole
• Formula: C13 H15 N O2
• Calculated formula: C13 H15 N O2
• SMILES: n1(Cc2cc(OC)cc(OC)c2)cccc1
• Title of publication: 1-(3,5-Dimethoxybenzyl)-1<i>H</i>-pyrrole
• Authors of publication: Li, Yueqing; Zhang, Xu; Huo, Shiyong; Huang, Wei; Zhao, Weijie
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2012
• Journal volume: 68
• Journal issue: 5
• Pages of publication: o1372
• a: 9.7569 ± 0.0011 Å
• b: 12.2303 ± 0.001 Å
• c: 10.4181 ± 0.001 Å
• α: 90°
• β: 113.72 ± 0.007°
• γ: 90°
• Cell volume: 1138.2 ± 0.2 ų
• Cell temperature: 153 ± 2 K
• Ambient diffraction temperature: 153 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0549
• Residual factor for significantly intense reflections: 0.0408
• Weighted residual factors for significantly intense reflections: 0.1294
• Weighted residual factors for all reflections included in the refinement: 0.1402
• Goodness-of-fit parameter for all reflections included in the refinement: 0.994
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes