Information card for entry 1573821

Structure parameters

• Formula: C15 H14 O3 S2
• Calculated formula: C15 H14 O3 S2
• SMILES: S(C1=C(C(=O)c2ccccc2)[C@@H]2[C@H](S1)OCC(=O)C2)C.S(C1=C(C(=O)c2ccccc2)[C@H]2[C@@H](S1)OCC(=O)C2)C
• Title of publication: Diastereoselective thia-[3 + 2] cyclization of acetylpyranuloses and β-oxodithioesters.
• Authors of publication: Cheng, Shihao; Ni, Xiao; Cui, Guanyou; Dong, Chenhu; Ma, Yujie; Li, Jinlong; Bao, Xiaofeng; Zhao, Yu
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2025
• Journal volume: 23
• Journal issue: 10
• Pages of publication: 2362 - 2364
• a: 6.196 ± 0.0003 Å
• b: 10.6217 ± 0.0006 Å
• c: 11.347 ± 0.0006 Å
• α: 82.619 ± 0.004°
• β: 74.785 ± 0.005°
• γ: 73.76 ± 0.005°
• Cell volume: 690.62 ± 0.07 ų
• Cell temperature: 149.99 ± 0.1 K
• Ambient diffraction temperature: 149.99 ± 0.1 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: 0.0586
• Residual factor for significantly intense reflections: 0.0574
• Weighted residual factors for significantly intense reflections: 0.1588
• Weighted residual factors for all reflections included in the refinement: 0.1612
• Goodness-of-fit parameter for all reflections included in the refinement: 1.071
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No