Information card for entry 2229842

Structure parameters

• Chemical name: 3-Methyl-5-oxo-4-(2-phenylhydrazinylidene)-4,5-dihydro-1<i>H</i>-pyrazole-1- carbothioamide
• Formula: C11 H11 N5 O S
• Calculated formula: C11 H11 N5 O S
• SMILES: S=C(N1N=C(/C(=N/Nc2ccccc2)C1=O)C)N
• Title of publication: 3-Methyl-5-oxo-4-(2-phenylhydrazinylidene)-4,5-dihydro-1<i>H</i>-pyrazole-1-carbothioamide
• Authors of publication: Fun, Hoong-Kun; Asik, Safra Izuani Jama; Razak, Ibrahim Abdul; Shetty, Shobhitha; Kalluraya, Balakrishna
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 4
• Pages of publication: o928
• a: 7.7388 ± 0.0001 Å
• b: 16.1103 ± 0.0003 Å
• c: 11.3575 ± 0.0002 Å
• α: 90°
• β: 121.058 ± 0.001°
• γ: 90°
• Cell volume: 1213 ± 0.04 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 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: 0.0735
• Residual factor for significantly intense reflections: 0.0485
• Weighted residual factors for significantly intense reflections: 0.12
• Weighted residual factors for all reflections included in the refinement: 0.135
• Goodness-of-fit parameter for all reflections included in the refinement: 1.053
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes