Information card for entry 2200780

Structure parameters

• Chemical name: 2-[3-(4-Chlorophenyl)pyrazol-5-yl]-1-(2-hydroxy-4-methoxyphenyl)ethanone
• Formula: C18 H15 Cl N2 O3
• Calculated formula: C18 H15 Cl N2 O3
• SMILES: Clc1ccc(c2n[nH]c(CC(=O)c3c(O)cc(OC)cc3)c2)cc1
• Title of publication: 2-[3-(4-Chlorophenyl)pyrazol-5-yl]-1-(2-hydroxy-4-methoxyphenyl)ethanone
• Authors of publication: Errington, William; Kumar, Rajesh; Kumar, Naresh; Parmar, Virinder S.; Roy, Sucharita
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2001
• Journal volume: 57
• Journal issue: 11
• Pages of publication: o1084 - o1086
• a: 30.1055 ± 0.0018 Å
• b: 7.5383 ± 0.0011 Å
• c: 13.8612 ± 0.0014 Å
• α: 90°
• β: 90.338 ± 0.004°
• γ: 90°
• Cell volume: 3145.7 ± 0.6 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 2 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.073
• Residual factor for significantly intense reflections: 0.042
• Weighted residual factors for all reflections included in the refinement: 0.1052
• Goodness-of-fit parameter for all reflections included in the refinement: 0.913
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes