Information card for entry 2221993

Structure parameters

• Chemical name: Methyl 3-[3-(ethoxycarbonyl)thioureido]-1<i>H</i>-pyrazole-5-carboxylate
• Formula: C9 H12 N4 O4 S
• Calculated formula: C9 H12 N4 O4 S
• SMILES: CCOC(=O)NC(=S)Nc1cc(C(=O)OC)[nH]n1
• Title of publication: Methyl 3-[3-(ethoxycarbonyl)thioureido]-1<i>H</i>-pyrazole-5-carboxylate
• Authors of publication: Huang, Buwen; Kung, Pei-Pei; Rheingold, Arnold L.; DiPasquale, Antonio; Yanovsky, Alex
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2009
• Journal volume: 65
• Journal issue: 6
• Pages of publication: o1249
• a: 8.0855 ± 0.0008 Å
• b: 9.0035 ± 0.0008 Å
• c: 9.5959 ± 0.0009 Å
• α: 64.51 ± 0.001°
• β: 82.294 ± 0.001°
• γ: 78.716 ± 0.001°
• Cell volume: 617.39 ± 0.1 ų
• Cell temperature: 208 ± 2 K
• Ambient diffraction temperature: 208 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.047
• Residual factor for significantly intense reflections: 0.04
• Weighted residual factors for significantly intense reflections: 0.106
• Weighted residual factors for all reflections included in the refinement: 0.113
• Goodness-of-fit parameter for all reflections included in the refinement: 1.04
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes