Information card for entry 2240223

Structure parameters

• Chemical name: (3,5-Dichloro-2-hydroxyphenyl){1-[(naphthalen-1-yl)carbonyl]-1<i>H</i>-pyrazol-4-yl}methanone
• Formula: C21 H12 Cl2 N2 O3
• Calculated formula: C21 H12 Cl2 N2 O3
• SMILES: Clc1c(O)c(cc(Cl)c1)C(=O)c1cnn(c1)C(=O)c1cccc2ccccc12
• Title of publication: Crystal structure of (3,5-dichloro-2-hydroxyphenyl){1-[(naphthalen-1-yl)carbonyl]-1<i>H</i>-pyrazol-4-yl}methanone
• Authors of publication: Ishikawa, Yoshinobu; Motohashi, Yuya
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2014
• Journal volume: 70
• Journal issue: 12
• Pages of publication: 522 - 524
• a: 7.342 ± 0.007 Å
• b: 8.807 ± 0.004 Å
• c: 14.861 ± 0.005 Å
• α: 75.49 ± 0.03°
• β: 76.88 ± 0.05°
• γ: 70.51 ± 0.05°
• Cell volume: 866.1 ± 1 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 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 significantly intense reflections: 0.059
• Weighted residual factors for all reflections included in the refinement: 0.1631
• Goodness-of-fit parameter for all reflections included in the refinement: 1.006
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes