Information card for entry 2210555

Structure parameters

• Chemical name: 4-(1,5-Dimethyl-3-oxo-2-phenyl-2,3-dihydro-1H-pyrazol-4-yl)iminomethyl]benzoic acid methanol solvate
• Formula: C20 H21 N3 O4
• Calculated formula: C20 H21 N3 O4
• SMILES: OC(=O)c1ccc(cc1)/C=N/c1c(C)n(n(c1=O)c1ccccc1)C.CO
• Title of publication: 4-[(1,5-Dimethyl-3-oxo-2-phenyl-2,3-dihydro-1<i>H</i>-pyrazol-4-yl)iminomethyl]benzoic acid methanol solvate
• Authors of publication: Sun, Yu-Xi; Xie, Xue-Hui; Zhang, Ran; Zhang, Li-Feng; Xu, Lai-Xiang
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 10
• Pages of publication: o4758 - o4760
• a: 9.427 ± 0.0007 Å
• b: 10.2516 ± 0.0008 Å
• c: 10.3014 ± 0.0008 Å
• α: 74.45 ± 0.001°
• β: 85.673 ± 0.001°
• γ: 75.665 ± 0.001°
• Cell volume: 929.2 ± 0.12 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0797
• Residual factor for significantly intense reflections: 0.0591
• Weighted residual factors for significantly intense reflections: 0.1622
• Weighted residual factors for all reflections included in the refinement: 0.1764
• Goodness-of-fit parameter for all reflections included in the refinement: 1.09
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes