Information card for entry 2213606

Structure parameters

• Chemical name: 1,5-Dimethyl-4-[2-(methylsulfanyl)benzylideneamino]-2-phenyl-1H- pyrazol-3(2H)-one
• Formula: C19 H19 N3 O S
• Calculated formula: C19 H19 N3 O S
• SMILES: c1(ccccc1SC)/C=N/C1=C(C)N(C)N(c2ccccc2)C1=O
• Title of publication: 1,5-Dimethyl-4-[2-(methylsulfanyl)benzylideneamino]-2-phenyl-1<i>H</i>-pyrazol-3(2<i>H</i>)-one
• Authors of publication: Yan, Guo-Bing; Zhang, Chu-Niu; Yang, Ming-Hua
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 5
• Pages of publication: o2663 - o2664
• a: 6.9535 ± 0.0009 Å
• b: 12.9078 ± 0.0017 Å
• c: 19.8 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1777.1 ± 0.4 ų
• Cell temperature: 273 ± 2 K
• Number of distinct elements: 5
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0728
• Residual factor for significantly intense reflections: 0.0404
• Weighted residual factors for significantly intense reflections: 0.106
• Weighted residual factors for all reflections included in the refinement: 0.1112
• Goodness-of-fit parameter for all reflections included in the refinement: 0.908
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes