Information card for entry 2216159

Structure parameters

• Chemical name: N-(4-Methylphenyl)-N'-(5-chloro-3-methyl-1- phenylpyrazol-4-ylcarbonyl)thiourea
• Formula: C19 H17 Cl N4 O S
• Calculated formula: C19 H17 Cl N4 O S
• SMILES: Clc1n(nc(C)c1C(=O)NC(=S)Nc1ccc(cc1)C)c1ccccc1
• Title of publication: <i>N</i>-(5-Chloro-3-methyl-1-phenylpyrazol-4-ylcarbonyl)-<i>N</i>'-(4-methylphenyl)thiourea
• Authors of publication: Haitang Du; Ming Lu; Weiyi Zhou; Lili Sun
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 11
• Pages of publication: o4287 - o4287
• a: 14.935 ± 0.006 Å
• b: 16.321 ± 0.006 Å
• c: 15.469 ± 0.006 Å
• α: 90°
• β: 98.786 ± 0.006°
• γ: 90°
• Cell volume: 3726 ± 2 ų
• Cell temperature: 294 ± 2 K
• Ambient diffraction temperature: 294 ± 2 K
• Number of distinct elements: 6
• 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: 0.056
• Residual factor for significantly intense reflections: 0.0374
• Weighted residual factors for significantly intense reflections: 0.0882
• Weighted residual factors for all reflections included in the refinement: 0.1021
• Goodness-of-fit parameter for all reflections included in the refinement: 1.03
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes