Information card for entry 2231988

Structure parameters

• Chemical name: 4-[2-(2-Methoxyphenyl)hydrazinylidene]-3-methyl-5-oxo-4,5-dihydro-1<i>H</i>- pyrazole-1-carbothioamide
• Formula: C12 H13 N5 O2 S
• Calculated formula: C12 H13 N5 O2 S
• SMILES: S=C(N1N=C(C(=N\Nc2ccccc2OC)\C1=O)C)N
• Title of publication: 4-[2-(2-Methoxyphenyl)hydrazinylidene]-3-methyl-5-oxo-4,5-dihydro-1<i>H</i>-pyrazole-1-carbothioamide
• Authors of publication: Fun, Hoong-Kun; Arshad, Suhana; Shetty, Shobhitha; Kalluraya, Balakrishna
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 10
• Pages of publication: o2711
• a: 14.3207 ± 0.0013 Å
• b: 5.2003 ± 0.0005 Å
• c: 19.5919 ± 0.0018 Å
• α: 90°
• β: 108.369 ± 0.002°
• γ: 90°
• Cell volume: 1384.7 ± 0.2 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• Space group number: 13
• Hermann-Mauguin space group symbol: P 1 2/c 1
• Hall space group symbol: -P 2yc
• Residual factor for all reflections: 0.0817
• Residual factor for significantly intense reflections: 0.0596
• Weighted residual factors for significantly intense reflections: 0.1644
• Weighted residual factors for all reflections included in the refinement: 0.1865
• Goodness-of-fit parameter for all reflections included in the refinement: 1.052
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes