Information card for entry 2226453

Structure parameters

• Chemical name: Ethyl 3,4-dimethyl-5-[(<i>E</i>)-(phenylimino)methyl]-1<i>H</i>-pyrrole-2-carboxylate
• Formula: C16 H18 N2 O2
• Calculated formula: C16 H18 N2 O2
• SMILES: [nH]1c(C(=O)OCC)c(c(c1/C=N/c1ccccc1)C)C
• Title of publication: Ethyl 3,4-dimethyl-5-[(<i>E</i>)-(phenylimino)methyl]-1<i>H</i>-pyrrole-2-carboxylate
• Authors of publication: Wu, Wei-Na; Yang, Lei; Li, Xiao-Xia; Qin, Bao-Feng; Wang, Qiu-Fen
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2010
• Journal volume: 66
• Journal issue: 7
• Pages of publication: o1655
• a: 12.5463 ± 0.0007 Å
• b: 14.6525 ± 0.0009 Å
• c: 8.449 ± 0.0005 Å
• α: 90°
• β: 105.042 ± 0.003°
• γ: 90°
• Cell volume: 1500 ± 0.15 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 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: 0.0826
• Residual factor for significantly intense reflections: 0.0436
• Weighted residual factors for significantly intense reflections: 0.1177
• Weighted residual factors for all reflections included in the refinement: 0.1438
• Goodness-of-fit parameter for all reflections included in the refinement: 1.01
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes