Information card for entry 4023132

Structure parameters

• Formula: C7 H10 O4 S2
• Calculated formula: C7 H10 O4 S2
• SMILES: C1CSC(C(=O)C)(C(=O)OC)S1=O
• Title of publication: New Insight into the Reaction of Singlet Oxygen with Sulfur-Containing Cyclic Alkenes: Dye-Sensitized Photooxygenation of 5,6-Dihydro-1,4-dithiins
• Authors of publication: Flavio Cermola; Annalisa Guaragna; Maria Rosaria Iesce; Giovanni Palumbo; Raffaella Purcaro; Maria Rubino; Angela Tuzi
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2007
• Journal volume: 72
• Pages of publication: 10075 - 10080
• a: 13.194 ± 0.007 Å
• b: 7.575 ± 0.003 Å
• c: 9.979 ± 0.002 Å
• α: 90°
• β: 100.2 ± 0.02°
• γ: 90°
• Cell volume: 981.6 ± 0.7 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 4
• Space group number: 9
• Hermann-Mauguin space group symbol: C 1 c 1
• Hall space group symbol: C -2yc
• Residual factor for all reflections: 0.0689
• Residual factor for significantly intense reflections: 0.0397
• Weighted residual factors for significantly intense reflections: 0.0908
• Weighted residual factors for all reflections included in the refinement: 0.0996
• Goodness-of-fit parameter for all reflections included in the refinement: 1.045
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No