Information card for entry 2222696

Structure parameters

• Chemical name: Ethyl 5-[(2,3-dimethyl-5-oxo-1-phenyl-2,5-dihydro-1<i>H</i>-pyrazol-4- yl)iminomethyl]-3,4-dimethyl-1<i>H</i>-pyrrole-2-carboxylate
• Formula: C21 H24 N4 O3
• Calculated formula: C21 H24 N4 O3
• SMILES: [nH]1c(C(=O)OCC)c(c(c1/C=N/c1c(n(n(c1=O)c1ccccc1)C)C)C)C
• Title of publication: Ethyl 5-[(2,3-dimethyl-5-oxo-1-phenyl-2,5-dihydro-1<i>H</i>-pyrazol-4-yl)iminomethyl]-3,4-dimethyl-1<i>H</i>-pyrrole-2-carboxylate
• Authors of publication: Wang, Yuan; Wu, Wei-Na; Wang, Qiu-Fen
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2009
• Journal volume: 65
• Journal issue: 8
• Pages of publication: o1933
• a: 13.421 ± 0.002 Å
• b: 20.141 ± 0.003 Å
• c: 7.5477 ± 0.0013 Å
• α: 90°
• β: 96.147 ± 0.002°
• γ: 90°
• Cell volume: 2028.5 ± 0.6 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: 0.1028
• Residual factor for significantly intense reflections: 0.0498
• Weighted residual factors for significantly intense reflections: 0.1235
• Weighted residual factors for all reflections included in the refinement: 0.1488
• Goodness-of-fit parameter for all reflections included in the refinement: 1.012
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes