Information card for entry 2211492

Structure parameters

• Chemical name: 2,4,6-Trimethyl-8,9-dihydro-5H,7H-pyrido[3,2-e]pyrazino[1,2-b][1,2]thiazin-5-one 11,11-dioxide
• Formula: C13 H15 N3 O3 S
• Calculated formula: C13 H15 N3 O3 S
• SMILES: S1(=O)(=O)N2C(=C(NCC2)C)C(=O)c2c(cc(nc12)C)C
• Title of publication: 2,4,6-Trimethyl-8,9-dihydro-5<i>H</i>,7<i>H</i>-pyrido[3,2-<i>e</i>]pyrazino[1,2-<i>b</i>][1,2]thiazin-5-one 11,11-dioxide
• Authors of publication: Karczmarzyk, Zbigniew; Malinka, Wiesław
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 12
• Pages of publication: o5781 - o5783
• a: 11.142 ± 0.002 Å
• b: 14.929 ± 0.003 Å
• c: 15.68 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2608.2 ± 0.9 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0331
• Residual factor for significantly intense reflections: 0.0328
• Weighted residual factors for significantly intense reflections: 0.0961
• Weighted residual factors for all reflections included in the refinement: 0.0965
• Goodness-of-fit parameter for all reflections included in the refinement: 1.053
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes