Information card for entry 1550635

Structure parameters

• Formula: C15 H16 O2 S
• Calculated formula: C15 H16 O2 S
• SMILES: S1C(=C\c2ccccc2)/C2(OC1=O)CCCCC2
• Title of publication: Organocatalytic Cycloaddition of Carbonyl Sulfide with Propargylic Alcohols to 1,3-Oxathiolan-2-ones
• Authors of publication: Zhou, Hui; Zhang, Rui; zhang, hui; Mu, Sen; Lu, Xiaobing
• Journal of publication: Catalysis Science & Technology
• Year of publication: 2019
• a: 11.978 ± 0.006 Å
• b: 7.388 ± 0.004 Å
• c: 16.198 ± 0.008 Å
• α: 90°
• β: 109.288 ± 0.009°
• γ: 90°
• Cell volume: 1353 ± 1.2 ų
• Cell temperature: 273 ± 2 K
• Ambient diffraction temperature: 273 ± 2 K
• Number of distinct elements: 4
• 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: 0.1123
• Residual factor for significantly intense reflections: 0.0834
• Weighted residual factors for significantly intense reflections: 0.2367
• Weighted residual factors for all reflections included in the refinement: 0.2561
• Goodness-of-fit parameter for all reflections included in the refinement: 1.086
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No