Information card for entry 4023135

Structure parameters

• Formula: C13 H15 N O3 S2
• Calculated formula: C13 H15 N O3 S2
• SMILES: C1CS(C(C(=O)N(c2ccccc2)C)(C(=O)C)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: 7.6835 ± 0.0006 Å
• b: 14.492 ± 0.002 Å
• c: 12.632 ± 0.003 Å
• α: 90°
• β: 105.505 ± 0.008°
• γ: 90°
• Cell volume: 1355.4 ± 0.4 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0468
• Residual factor for significantly intense reflections: 0.031
• Weighted residual factors for significantly intense reflections: 0.0795
• Weighted residual factors for all reflections included in the refinement: 0.0847
• Goodness-of-fit parameter for all reflections included in the refinement: 1.057
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No