Information card for entry 2201417

Structure parameters

• Chemical name: 2,5-dihydro-3,4-dimethyl-5-oxo-1H-pyrazole-1-carbothioamide
• Formula: C6 H9 N3 O S
• Calculated formula: C6 H9 N3 O S
• SMILES: S=C(N)n1[nH]c(c(c1=O)C)C
• Title of publication: 2,5-Dihydro-3,4-dimethyl-5-oxo-1<i>H</i>-pyrazole-1-carbothioamide
• Authors of publication: Carballo, Rosa; Casas, J. Sergio; García-Martínez, Emilia; Pereiras-Gabián, Gumersindo; Sánchez, Agustín; Sordo, José; Vázquez-López, Ezequiel M.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2002
• Journal volume: 58
• Journal issue: 7
• Pages of publication: o787 - o789
• a: 7.9246 ± 0.0013 Å
• b: 12.543 ± 0.002 Å
• c: 16.015 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1591.9 ± 0.5 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 60
• Hermann-Mauguin space group symbol: P b c n
• Hall space group symbol: -P 2n 2ab
• Residual factor for all reflections: 0.0581
• Residual factor for significantly intense reflections: 0.0464
• Weighted residual factors for significantly intense reflections: 0.1251
• Weighted residual factors for all reflections included in the refinement: 0.1319
• Goodness-of-fit parameter for all reflections included in the refinement: 1.031
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes