Information card for entry 2240532

Structure parameters

• Chemical name: [1-(3-chlorophenyl)-5-hydroxy-3-methyl-1<i>H</i>-pyrazol-4-yl](<i>p</i>-tolyl)methanone
• Formula: C18 H15 Cl N2 O2
• Calculated formula: C18 H15 Cl N2 O2
• SMILES: Clc1cc(n2nc(c(C(=O)c3ccc(cc3)C)c2O)C)ccc1
• Title of publication: Crystal structure of [1-(3-chlorophenyl)-5-hydroxy-3-methyl-1<i>H</i>-pyrazol-4-yl](<i>p</i>-tolyl)methanone
• Authors of publication: Kumar, Balbir; Nakum, Kiran J.; Jadeja, R. N.; Kant, Rajni; Gupta, Vivek K.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2015
• Journal volume: 71
• Journal issue: 5
• Pages of publication: o280 - o281
• a: 5.1469 ± 0.0005 Å
• b: 12.0773 ± 0.0012 Å
• c: 13.0892 ± 0.0011 Å
• α: 87.247 ± 0.007°
• β: 84.396 ± 0.007°
• γ: 79.024 ± 0.009°
• Cell volume: 794.57 ± 0.13 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1416
• Residual factor for significantly intense reflections: 0.0619
• Weighted residual factors for significantly intense reflections: 0.1241
• Weighted residual factors for all reflections included in the refinement: 0.1635
• Goodness-of-fit parameter for all reflections included in the refinement: 1
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes