Information card for entry 2010229

Structure parameters

• Formula: C13 H11 N O3 S
• Calculated formula: C13 H11 N O3 S
• SMILES: CC(=O)C1=C(C)OC(=O)N(C1=S)c1ccccc1
• Title of publication: 5-Acetyl-6-methyl-3-phenyl-4-thioxo-3,4-dihydro-2<i>H</i>-1,3-oxazin-2-one
• Authors of publication: Hursthouse, M.B.; Ciechanowicz-Rutkowska, M.; Burgiel, M.; Zankowska-Jasińska, W.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1994
• Journal volume: 50
• Journal issue: 12
• Pages of publication: 2001 - 2003
• a: 10.604 ± 0.001 Å
• b: 9.066 ± 0.001 Å
• c: 13.904 ± 0.001 Å
• α: 90°
• β: 96.62 ± 0.01°
• γ: 90°
• Cell volume: 1327.8 ± 0.2 ų
• Cell temperature: 291 K
• Number of distinct elements: 5
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for significantly intense reflections: 0.037
• Weighted residual factors for significantly intense reflections: 0.039
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No