Information card for entry 2007318

Structure parameters

• Chemical name: [1-(4-Chlorophenyl)-3-(4-methoxyphenyl)pyrazol-5-yl]acetonitrile
• Formula: C18 H14 Cl N3 O
• Calculated formula: C18 H14 Cl N3 O
• SMILES: Clc1ccc(n2nc(cc2CC#N)c2ccc(OC)cc2)cc1
• Title of publication: [1-(4-Chlorophenyl)-3-(4-methoxyphenyl)pyrazol-5-yl]acetonitrile
• Authors of publication: Malhotra, Sanjay; Vats, Archana; Parmar, Virinder S.; Errington, William
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1998
• Journal volume: 54
• Journal issue: 6
• Pages of publication: 844 - 846
• a: 7.753 ± 0.002 Å
• b: 11.126 ± 0.002 Å
• c: 18.281 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1576.9 ± 0.6 ų
• Cell temperature: 220 ± 2 K
• Ambient diffraction temperature: 220 ± 2 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: 0.0407
• Residual factor for significantly intense reflections: 0.032
• Weighted residual factors for all reflections included in the refinement: 0.08
• Goodness-of-fit parameter for all reflections included in the refinement: 1.037
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes