Information card for entry 2211204

Structure parameters

• Chemical name: 1-[3-(4-methoxyphenyl)-5-phenyl-4,5-dihydro-1H-pyrazol-1-yl]ethanone
• Formula: C18 H18 N2 O2
• Calculated formula: C18 H18 N2 O2
• SMILES: O=C(N1N=C(CC1c1ccccc1)c1ccc(OC)cc1)C
• Title of publication: 1-[3-(4-Methoxyphenyl)-5-phenyl-4,5-dihydro-1<i>H</i>-pyrazol-1-yl]ethanone
• Authors of publication: Fang-Fang Jian; Jing Wang
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 11
• Pages of publication: o5303 - o5304
• a: 11.96 ± 0.002 Å
• b: 12.089 ± 0.002 Å
• c: 11.044 ± 0.002 Å
• α: 90°
• β: 102.68 ± 0.03°
• γ: 90°
• Cell volume: 1557.8 ± 0.5 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0956
• Residual factor for significantly intense reflections: 0.0491
• Weighted residual factors for significantly intense reflections: 0.1303
• Weighted residual factors for all reflections included in the refinement: 0.1545
• Goodness-of-fit parameter for all reflections included in the refinement: 1.021
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes