Information card for entry 2016842

Structure parameters

• Chemical name: 3-(1-hydroxyethylidene)-2,5,7-trimethyl-2,3- dihydropyrido[3,2-<i>e</i>][1,2]thiazin-4-one 1,1-dioxide
• Formula: C12 H14 N2 O4 S
• Calculated formula: C12 H14 N2 O4 S
• SMILES: S1(=O)(=O)N(C(=C(\O)C)\C(=O)c2c(cc(nc12)C)C)C
• Title of publication: Keto‒enol tautomerism in crystals of 3-[hydroxy(phenyl)methyl]-2,5,7-trimethyl-2,3-dihydropyrido[3,2-<i>e</i>][1,2]thiazin-4-one 1,1-dioxide and 3-(1-hydroxyethylidene)-2,5,7-trimethyl-2,3-dihydropyrido[3,2-<i>e</i>][1,2]thiazin-4-one 1,1-dioxide
• Authors of publication: Karczmarzyk, Zbigniew
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2008
• Journal volume: 64
• Journal issue: 11
• Pages of publication: o590 - o594
• a: 8.9023 ± 0.0002 Å
• b: 14.3095 ± 0.0003 Å
• c: 10.6151 ± 0.0002 Å
• α: 90°
• β: 105.817 ± 0.002°
• γ: 90°
• Cell volume: 1301.03 ± 0.05 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0357
• Residual factor for significantly intense reflections: 0.0343
• Weighted residual factors for significantly intense reflections: 0.111
• Weighted residual factors for all reflections included in the refinement: 0.1129
• Goodness-of-fit parameter for all reflections included in the refinement: 1.004
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes