Information card for entry 2227408

Structure parameters

• Common name: Oxycarboxin
• Chemical name: 2-methyl-4,4-dioxo-<i>N</i>-phenyl-5,6-dihydro-1,4-oxathiine-3-carboxamide
• Formula: C12 H13 N O4 S
• Calculated formula: C12 H13 N O4 S
• SMILES: S1(=O)(=O)CCOC(=C1C(=O)Nc1ccccc1)C
• Title of publication: 2-Methyl-4,4-dioxo-<i>N</i>-phenyl-5,6-dihydro-1,4-oxathiine-3-carboxamide (Oxycarboxin)
• Authors of publication: Brown, J. Emery; Baughman, Russell G.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2010
• Journal volume: 66
• Journal issue: 10
• Pages of publication: o2654
• a: 5.9985 ± 0.0004 Å
• b: 8.3178 ± 0.0006 Å
• c: 13.1333 ± 0.0008 Å
• α: 104.702 ± 0.004°
• β: 93.18 ± 0.005°
• γ: 106.876 ± 0.005°
• Cell volume: 600.59 ± 0.07 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0577
• Residual factor for significantly intense reflections: 0.0489
• Weighted residual factors for significantly intense reflections: 0.1401
• Weighted residual factors for all reflections included in the refinement: 0.1475
• Goodness-of-fit parameter for all reflections included in the refinement: 1.174
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes