Information card for entry 2216737

Structure parameters

• Chemical name: N-(1,5-Dimethyl-3-oxo-2-phenyl-2,3-dihydro-1H-pyrazol-4-yl)-2-hydroxybenzamide
• Formula: C18 H17 N3 O3
• Calculated formula: C18 H17 N3 O3
• SMILES: Oc1c(cccc1)C(=O)Nc1c(n(n(c1=O)c1ccccc1)C)C
• Title of publication: <i>N</i>-(1,5-Dimethyl-3-oxo-2-phenyl-2,3-dihydro-1<i>H</i>-pyrazol-4-yl)-2-hydroxybenzamide
• Authors of publication: Qing-Hua Wang; Guo-Cong Guo; Li-Zhen Cai; Hong-Xu Guo; Ming-Li Chen
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 12
• Pages of publication: o4802 - o4802
• a: 8.081 ± 0.003 Å
• b: 8.833 ± 0.003 Å
• c: 12.279 ± 0.004 Å
• α: 80.37 ± 0.03°
• β: 73.68 ± 0.02°
• γ: 77.41 ± 0.03°
• Cell volume: 815.7 ± 0.5 ų
• Cell temperature: 292 ± 2 K
• Ambient diffraction temperature: 292 ± 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: 0.1336
• Residual factor for significantly intense reflections: 0.0587
• Weighted residual factors for significantly intense reflections: 0.1269
• Weighted residual factors for all reflections included in the refinement: 0.172
• Goodness-of-fit parameter for all reflections included in the refinement: 1.038
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes