Information card for entry 7116895

Structure parameters

• Formula: C18 H16 O3 S3
• Calculated formula: C18 H16 O3 S3
• SMILES: s1cccc1C1=C(SCC(=C\C(=O)OCc2ccccc2)/O1)SC
• Title of publication: Amine-catalyzed tunable reactions of allenoates with dithioesters: formal [4+2] and [2+2] cycloadditions for the synthesis of 2,3-dihydro-1,4-oxathiines and enantioenriched thietanes
• Authors of publication: Hai-Bin Yang; Yu-Chao Yuan; Yin Wei; Min Shi
• Journal of publication: Chem.Commun.
• Year of publication: 2015
• Journal volume: 51
• Pages of publication: 6430
• a: 4.5264 ± 0.0007 Å
• b: 13.238 ± 0.002 Å
• c: 14.614 ± 0.002 Å
• α: 85.804 ± 0.004°
• β: 82.143 ± 0.003°
• γ: 84.097 ± 0.004°
• Cell volume: 861.3 ± 0.2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0625
• Residual factor for significantly intense reflections: 0.0495
• Weighted residual factors for significantly intense reflections: 0.1327
• Weighted residual factors for all reflections included in the refinement: 0.1431
• Goodness-of-fit parameter for all reflections included in the refinement: 1.037
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No