Information card for entry 2203503

Structure parameters

• Common name: (1)
• Chemical name: Ethyl (E)-2-(4-oxo-1,3-thiazinan-2-ylidene)ethanoate
• Formula: C8 H11 N O3 S
• Calculated formula: C8 H11 N O3 S
• SMILES: S1C(=C\C(=O)OCC)\NC(=O)CC1
• Title of publication: Ethyl (<i>E</i>)-2-(4-oxo-1,3-thiazinan-2-ylidene)ethanoate
• Authors of publication: Baranac, Marija; Marković, Rade; Steel, Peter J.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2004
• Journal volume: 60
• Journal issue: 4
• Pages of publication: o484 - o485
• a: 14.0313 ± 0.0008 Å
• b: 9.1124 ± 0.0005 Å
• c: 15.0553 ± 0.0009 Å
• α: 90°
• β: 102.703 ± 0.001°
• γ: 90°
• Cell volume: 1877.84 ± 0.19 ų
• Cell temperature: 163 ± 2 K
• Ambient diffraction temperature: 163 ± 2 K
• Number of distinct elements: 5
• Space group number: 13
• Hermann-Mauguin space group symbol: P 1 2/n 1
• Hall space group symbol: -P 2yac
• Residual factor for all reflections: 0.048
• Residual factor for significantly intense reflections: 0.035
• Weighted residual factors for significantly intense reflections: 0.093
• Weighted residual factors for all reflections included in the refinement: 0.099
• Goodness-of-fit parameter for all reflections included in the refinement: 1.04
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes