Information card for entry 2201125

Structure parameters

• Chemical name: Methyl 2,2,4,8-tetramethyl-6-oxo-2H,6H-pyrimidino[2,1-b]thiazine-7-carboxylate
• Formula: C13 H16 N2 O3 S
• Calculated formula: C13 H16 N2 O3 S
• SMILES: S1C(C=C(n2c(=O)c(c(nc12)C)C(=O)OC)C)(C)C
• Title of publication: Methyl 2,2,4,8-tetramethyl-6-oxo-2<i>H</i>,6<i>H</i>-pyrimidino[2,1-<i>b</i>]thiazine-7-carboxylate
• Authors of publication: Evain, Michel; Landreau, Cyrille; Deniaud, David; Reliquet, Alain; Meslin, Jean Claude
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2002
• Journal volume: 58
• Journal issue: 4
• Pages of publication: o452 - o453
• a: 12.399 ± 0.005 Å
• b: 12.808 ± 0.0009 Å
• c: 13.348 ± 0.005 Å
• α: 90°
• β: 138.032 ± 0.018°
• γ: 90°
• Cell volume: 1417.5 ± 0.9 ų
• Cell temperature: 293 K
• Ambient diffraction temperature: 293 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: 0.0996
• Residual factor for significantly intense reflections: 0.0453
• Weighted residual factors for significantly intense reflections: 0.0881
• Weighted residual factors for all reflections included in the refinement: 0.1021
• Goodness-of-fit parameter for all reflections included in the refinement: 1.07
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes