Information card for entry 2211867

Structure parameters

• Chemical name: (E)-1,5-Dimethyl-2-phenyl-4-(2-thienylmethyleneamino)-1H-pyrazol-3(2H)-one
• Formula: C16 H15 N3 O S
• Calculated formula: C16 H15 N3 O S
• SMILES: C(=N\C1C(=O)N(c2ccccc2)N(C=1C)C)/c1cccs1
• Title of publication: (<i>E</i>)-1,5-Dimethyl-2-phenyl-4-(2-thienylmethyleneamino)-1<i>H</i>-pyrazol-3(2<i>H</i>)-one
• Authors of publication: Ming-Hua Yang; Chun-Niu Zhang; Guo-Bing Yan; Yun-Fa Zheng; Xi-Beng Liu
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 1
• Pages of publication: o382 - o383
• a: 8.727 ± 0.006 Å
• b: 24.836 ± 0.018 Å
• c: 6.902 ± 0.005 Å
• α: 90°
• β: 98.932 ± 0.013°
• γ: 90°
• Cell volume: 1477.8 ± 1.8 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• 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: 0.092
• Residual factor for significantly intense reflections: 0.046
• Weighted residual factors for significantly intense reflections: 0.11
• Weighted residual factors for all reflections included in the refinement: 0.123
• Goodness-of-fit parameter for all reflections included in the refinement: 0.865
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes