Information card for entry 1542465

Structure parameters

• Chemical name: 1-[5-(2-Chlorophenyl)-3-(4-methylphenyl)-4,5-dihydro-1<i>H</i>-pyrazol-1-yl]ethan-1-one
• Formula: C18 H17 Cl N2 O
• Calculated formula: C18 H17 Cl N2 O
• SMILES: Clc1ccccc1C1N(N=C(C1)c1ccc(cc1)C)C(=O)C
• Title of publication: 1-[5-(2-Chlorophenyl)-3-(4-methylphenyl)-4,5-dihydro-1<i>H</i>-pyrazol-1-yl]ethan-1-one
• Authors of publication: Adam, Farook; Ameram, Nadiah; Samshuddin, Seranthimata; Brighten Antony, Moonnanjilikkal; Ali Khan, Musthakeem
• Journal of publication: IUCrData
• Year of publication: 2016
• Journal volume: 1
• Journal issue: 1
• Pages of publication: x152460
• a: 11.0767 ± 0.0012 Å
• b: 12.067 ± 0.0013 Å
• c: 12.16 ± 0.0013 Å
• α: 90.825 ± 0.002°
• β: 102.561 ± 0.0019°
• γ: 95.142 ± 0.002°
• Cell volume: 1579.1 ± 0.3 ų
• Cell temperature: 100 ± 1 K
• Ambient diffraction temperature: 100 ± 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: 0.0431
• Residual factor for significantly intense reflections: 0.0396
• Weighted residual factors for significantly intense reflections: 0.1155
• Weighted residual factors for all reflections included in the refinement: 0.1189
• Goodness-of-fit parameter for all reflections included in the refinement: 1.097
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes