Information card for entry 2212423

Structure parameters

• Formula: C16 H14 Cl N3 O S
• Calculated formula: C16 H14 Cl N3 O S
• SMILES: c1(ccc(/C=N/C2C(=O)N(c3ccccc3)N(C=2C)C)s1)Cl
• Title of publication: (<i>E</i>)-4-[(5-Chloro-2-thienyl)methyleneamino]-1,5-dimethyl-2-phenyl-1<i>H</i>-pyrazol-3(2<i>H</i>)-one
• Authors of publication: Chun-Niu, Zhang; Guo-Bing, Yan; Yun-Fa, Zheng
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 2
• Pages of publication: o912 - o913
• a: 9.1582 ± 0.0005 Å
• b: 7.3314 ± 0.0004 Å
• c: 24.1175 ± 0.0013 Å
• α: 90°
• β: 100.746 ± 0.001°
• γ: 90°
• Cell volume: 1590.91 ± 0.15 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 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: 0.039
• Residual factor for significantly intense reflections: 0.033
• Weighted residual factors for significantly intense reflections: 0.1
• Weighted residual factors for all reflections included in the refinement: 0.103
• Goodness-of-fit parameter for all reflections included in the refinement: 0.923
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes