Information card for entry 2217253

Structure parameters

• Chemical name: N-(5-Chloro-3-methyl-1-phenyl-1H-pyrazol-4-ylcarbonyl)-N'- (2,6-dimethylphenyl)thiourea
• Formula: C20 H19 Cl N4 O S
• Calculated formula: C20 H19 Cl N4 O S
• SMILES: Clc1n(nc(c1C(=O)NC(=S)Nc1c(cccc1C)C)C)c1ccccc1
• Title of publication: <i>N</i>-(5-Chloro-3-methyl-1-phenyl-1<i>H</i>-pyrazol-4-ylcarbonyl)-<i>N</i>'-(2,6-dimethylphenyl)thiourea
• Authors of publication: Hai-Tang Du; Hai-Jun Du; Ming Lu; Li-Li Sun
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2008
• Journal volume: 64
• Journal issue: 1
• Pages of publication: o157 - o157
• a: 12.0749 ± 0.0012 Å
• b: 7.6932 ± 0.0008 Å
• c: 21.09 ± 0.002 Å
• α: 90°
• β: 103.071 ± 0.004°
• γ: 90°
• Cell volume: 1908.4 ± 0.3 ų
• Cell temperature: 113 ± 2 K
• Ambient diffraction temperature: 113 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0399
• Residual factor for significantly intense reflections: 0.036
• Weighted residual factors for significantly intense reflections: 0.0868
• Weighted residual factors for all reflections included in the refinement: 0.0895
• Goodness-of-fit parameter for all reflections included in the refinement: 1.07
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes