Information card for entry 2233902

Structure parameters

• Chemical name: 1-[5-(4-Chlorophenyl)-3-(4-hydroxyphenyl)-4,5-dihydro-1<i>H</i>-pyrazol- 1-yl]ethanone
• Formula: C17 H15 Cl N2 O2
• Calculated formula: C17 H15 Cl N2 O2
• SMILES: Clc1ccc(cc1)[C@@H]1N(N=C(C1)c1ccc(O)cc1)C(=O)C
• Title of publication: 1-[5-(4-Chlorophenyl)-3-(4-hydroxyphenyl)-4,5-dihydro-1<i>H</i>-pyrazol-1-yl]ethanone
• Authors of publication: Fun, Hoong-Kun; Quah, Ching Kheng; Priya, S.; Narayana, B.; Sarojini, B. K.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2012
• Journal volume: 68
• Journal issue: 3
• Pages of publication: o818
• a: 5.0213 ± 0.0002 Å
• b: 15.6834 ± 0.0005 Å
• c: 18.6368 ± 0.0006 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1467.67 ± 0.09 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 5
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0322
• Residual factor for significantly intense reflections: 0.0299
• Weighted residual factors for significantly intense reflections: 0.0794
• Weighted residual factors for all reflections included in the refinement: 0.0817
• Goodness-of-fit parameter for all reflections included in the refinement: 1.048
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes