Information card for entry 2205154

Structure parameters

• Chemical name: Ethyl 4,6-dimethyl-2-thioxo-1,2,3,4-tetrahydropyrimidine-5-carboxylate
• Formula: C9 H14 N2 O2 S
• Calculated formula: C9 H14 N2 O2 S
• SMILES: S=C1NC(=C(C(N1)C)C(=O)OCC)C
• Title of publication: Ethyl 4,6-dimethyl-2-thioxo-1,2,3,4-tetrahydropyrimidine-5-carboxylate
• Authors of publication: Zavodnik, Valery E.; Shutalev, Anatoly D.; Gurskaya, Galina V.; Stash, Adam I.; Tsirelson, Vladimir G.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2005
• Journal volume: 61
• Journal issue: 2
• Pages of publication: o468 - o470
• a: 7.296 ± 0.001 Å
• b: 8.014 ± 0.002 Å
• c: 10.208 ± 0.002 Å
• α: 86.97 ± 0.02°
• β: 70.53 ± 0.02°
• γ: 73.04 ± 0.02°
• Cell volume: 537.6 ± 0.2 ų
• Cell temperature: 292 ± 2 K
• Ambient diffraction temperature: 292 ± 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: 0.0468
• Residual factor for significantly intense reflections: 0.0296
• Weighted residual factors for significantly intense reflections: 0.0927
• Weighted residual factors for all reflections included in the refinement: 0.0949
• Goodness-of-fit parameter for all reflections included in the refinement: 1.118
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes