Information card for entry 2220298

Structure parameters

• Chemical name: [3-(4-Chlorophenyl)-5-hydroxy-5-phenyl-4,5-dihydro-1<i>H</i>-pyrazol-1-yl](3- pyridyl)methanone
• Formula: C21 H16 Cl N3 O2
• Calculated formula: C21 H16 Cl N3 O2
• SMILES: Clc1ccc(cc1)C1=NN(C(O)(C1)c1ccccc1)C(=O)c1cccnc1
• Title of publication: [3-(4-Chlorophenyl)-5-hydroxy-5-phenyl-4,5-dihydro-1<i>H</i>-pyrazol-1-yl](3-pyridyl)methanone
• Authors of publication: Fun, Hoong-Kun; Jebas, Samuel Robinson; Rao, Jyothi N.; Kalluraya, B.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2008
• Journal volume: 64
• Journal issue: 12
• Pages of publication: o2363 - o2364
• a: 7.5916 ± 0.0001 Å
• b: 9.7644 ± 0.0001 Å
• c: 12.5474 ± 0.0002 Å
• α: 104.424 ± 0.001°
• β: 94.96 ± 0.001°
• γ: 96.081 ± 0.001°
• Cell volume: 889.55 ± 0.02 ų
• Cell temperature: 100 ± 0.1 K
• Ambient diffraction temperature: 100 ± 0.1 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: 0.0421
• Residual factor for significantly intense reflections: 0.0366
• Weighted residual factors for significantly intense reflections: 0.099
• Weighted residual factors for all reflections included in the refinement: 0.1035
• Goodness-of-fit parameter for all reflections included in the refinement: 1.041
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes