Information card for entry 2219002

Structure parameters

• Chemical name: <i>N</i>-[(5-Chloro-3-methyl-1-phenyl-1H-pyrazol-4-yl)carbonyl]- <i>N</i>'-(4-hydroxyphenyl)thiourea
• Formula: C18 H15 Cl N4 O2 S
• Calculated formula: C18 H15 Cl N4 O2 S
• SMILES: Clc1n(nc(C)c1C(=O)NC(=S)Nc1ccc(O)cc1)c1ccccc1
• Title of publication: <i>N</i>-[(5-Chloro-3-methyl-1-phenyl-1<i>H</i>-pyrazol-4-yl)carbonyl]-<i>N</i>'-(4-hydroxyphenyl)thiourea
• Authors of publication: Du, Haitang; Du, Haijun; An, Ying; Li, Shengnan
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2008
• Journal volume: 64
• Journal issue: 8
• Pages of publication: o1404
• a: 8.572 ± 0.002 Å
• b: 10.429 ± 0.002 Å
• c: 11.17 ± 0.002 Å
• α: 99.936 ± 0.004°
• β: 105.817 ± 0.004°
• γ: 106.042 ± 0.004°
• Cell volume: 889.6 ± 0.3 ų
• Cell temperature: 294 ± 2 K
• Ambient diffraction temperature: 294 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0723
• Residual factor for significantly intense reflections: 0.0452
• Weighted residual factors for significantly intense reflections: 0.1088
• Weighted residual factors for all reflections included in the refinement: 0.1225
• Goodness-of-fit parameter for all reflections included in the refinement: 1.044
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes