Information card for entry 4023134

Structure parameters

• Formula: C12 H13 N O3 S2
• Calculated formula: C12 H13 N O3 S2
• SMILES: S1(=O)C(SCC1)(C(=O)C)C(=O)Nc1ccccc1
• 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: 6.051 ± 0.006 Å
• b: 23.735 ± 0.002 Å
• c: 10.436 ± 0.003 Å
• α: 90°
• β: 119.725 ± 0.008°
• γ: 90°
• Cell volume: 1301.6 ± 1.3 ų
• Cell temperature: 566 ± 2 K
• Ambient diffraction temperature: 25 ± 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: 0.0838
• Residual factor for significantly intense reflections: 0.0445
• Weighted residual factors for significantly intense reflections: 0.0888
• Weighted residual factors for all reflections included in the refinement: 0.0998
• Goodness-of-fit parameter for all reflections included in the refinement: 1.017
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No