Information card for entry 2227002

Structure parameters

• Chemical name: 1,5-Dimethyl-2-phenyl-4-{[(<i>E</i>)-3,4,5-trimethoxybenzylidene]amino}- 1<i>H</i>-pyrazol-3(2<i>H</i>)-one
• Formula: C21 H23 N3 O4
• Calculated formula: C21 H23 N3 O4
• SMILES: n1(n(c(c(/N=C/c2cc(OC)c(OC)c(OC)c2)c1=O)C)C)c1ccccc1
• Title of publication: 1,5-Dimethyl-2-phenyl-4-{[(<i>E</i>)-3,4,5-trimethoxybenzylidene]amino}-1<i>H</i>-pyrazol-3(2<i>H</i>)-one
• Authors of publication: Liu, Shan-Bin; Bi, Cai-Feng; Fan, Yu-Hua; Zhang, Xia; Zhang, Dong-Mei
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2010
• Journal volume: 66
• Journal issue: 8
• Pages of publication: o2149
• a: 12.3644 ± 0.0012 Å
• b: 14.0075 ± 0.0016 Å
• c: 11.2682 ± 0.0011 Å
• α: 90°
• β: 96.468 ± 0.0001°
• γ: 90°
• Cell volume: 1939.2 ± 0.3 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 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: 0.0787
• Residual factor for significantly intense reflections: 0.042
• Weighted residual factors for significantly intense reflections: 0.087
• Weighted residual factors for all reflections included in the refinement: 0.0979
• 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