Information card for entry 2217726

Structure parameters

• Chemical name: N-(5-Chloro-3-methyl-1-phenylpyrazol-4-ylcarbonyl)- N'-(2-methoxyphenyl)thiourea
• Formula: C19 H17 Cl N4 O2 S
• Calculated formula: C19 H17 Cl N4 O2 S
• SMILES: S=C(NC(=O)c1c(Cl)n(nc1C)c1ccccc1)Nc1ccccc1OC
• Title of publication: <i>N</i>-(5-Chloro-3-methyl-1-phenylpyrazol-4-ylcarbonyl)-<i>N</i>'-(2-methoxyphenyl)thiourea
• Authors of publication: Du, Hai-tang; Du, Hai-jun; Lu, Ming; Sun, Li-li
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2008
• Journal volume: 64
• Journal issue: 3
• Pages of publication: o609
• a: 20.339 ± 0.002 Å
• b: 7.4408 ± 0.0009 Å
• c: 12.7919 ± 0.0015 Å
• α: 90°
• β: 107.029 ± 0.002°
• γ: 90°
• Cell volume: 1851 ± 0.4 ų
• Cell temperature: 294 ± 2 K
• Ambient diffraction temperature: 294 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0451
• Residual factor for significantly intense reflections: 0.0344
• Weighted residual factors for significantly intense reflections: 0.0908
• Weighted residual factors for all reflections included in the refinement: 0.0973
• Goodness-of-fit parameter for all reflections included in the refinement: 1.037
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes