Information card for entry 2214058

Structure parameters

• Chemical name: (<i>Z</i>)-1,5-Dimethyl-4-[(5-methylthien-2-yl)methyleneamino]-2-phenyl- 1<i>H</i>-pyrazol-3(2<i>H</i>)-one
• Formula: C17 H17 N3 O S
• Calculated formula: C17 H17 N3 O S
• SMILES: c1(ccccc1)N1C(=O)C(=C(C)N1C)/N=C/c1ccc(C)s1
• Title of publication: (<i>Z</i>)-1,5-Dimethyl-4-[(5-methylthien-2-yl)methyleneamino]-2-phenyl-1<i>H</i>-pyrazol-3(2<i>H</i>)-one
• Authors of publication: Wang, Liang-Gui; Zheng, Yun-Fa; Yan, Guo-Bing
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 7
• Pages of publication: o3178 - o3178
• a: 7.042 ± 0.004 Å
• b: 8.664 ± 0.005 Å
• c: 13.988 ± 0.008 Å
• α: 106.729 ± 0.007°
• β: 95.394 ± 0.007°
• γ: 99.568 ± 0.008°
• Cell volume: 796.8 ± 0.8 ų
• Cell temperature: 291 ± 2 K
• Ambient diffraction temperature: 291 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0671
• Residual factor for significantly intense reflections: 0.0503
• Weighted residual factors for significantly intense reflections: 0.0962
• Weighted residual factors for all reflections included in the refinement: 0.102
• Goodness-of-fit parameter for all reflections included in the refinement: 1.021
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes