Information card for entry 1529238

Structure parameters

• Chemical name: 5-(isopropylidene)-2-thiobarbituric acid
• Formula: C7 H8 N2 O2 S
• Calculated formula: C7 H8 N2 O2 S
• SMILES: S=C1NC(=O)C(=C(C)C)C(=O)N1
• Title of publication: The 5-(isopropylidene)-2-thiobarbituric acid: Preparation, crystal structure, thermal stability and IR-characterization
• Authors of publication: Golovnev, Nikolay; Molokeev, Maxim; Tarasova, Ludmila; Atuchin, Victor; Vladimirova, Natalya
• Journal of publication: Journal of Molecular Structure
• Year of publication: 2014
• Journal volume: 1068
• Journal issue: 0
• Pages of publication: 216
• a: 8.8268 ± 0.0019 Å
• b: 12.044 ± 0.003 Å
• c: 8.0998 ± 0.0019 Å
• α: 90°
• β: 105.388 ± 0.006°
• γ: 90°
• Cell volume: 830.2 ± 0.3 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: 0.1611
• Residual factor for significantly intense reflections: 0.0865
• Weighted residual factors for significantly intense reflections: 0.1821
• Weighted residual factors for all reflections included in the refinement: 0.2237
• Goodness-of-fit parameter for all reflections included in the refinement: 1.041
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes