Information card for entry 7220536

Structure parameters

• Formula: C24 H23 Cl O5 S
• Calculated formula: C24 H23 Cl O5 S
• SMILES: Clc1cc(ccc1)C(=O)/C=C/1SC(CC1(C(=O)OCC)C(=O)OCC)c1ccccc1
• Title of publication: Yb(OTf)3 catalyzed [3+2] annulations of D−A cyclopropanes with β-oxodithioesters：a regioselective synthesis of tetrahydrothiophenes
• Authors of publication: Wang, Shu-Wen; Guo, Wei-Si; Wen, Li-Rong; Li, Ming
• Journal of publication: RSC Adv.
• Year of publication: 2015
• a: 8.75 ± 0.002 Å
• b: 11.792 ± 0.003 Å
• c: 12.599 ± 0.003 Å
• α: 63.166 ± 0.011°
• β: 74.738 ± 0.014°
• γ: 83.873 ± 0.016°
• Cell volume: 1119 ± 0.5 ų
• Cell temperature: 173.15 K
• Ambient diffraction temperature: 173.15 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1086
• Residual factor for significantly intense reflections: 0.0975
• Weighted residual factors for significantly intense reflections: 0.2423
• Weighted residual factors for all reflections included in the refinement: 0.2535
• Goodness-of-fit parameter for all reflections included in the refinement: 1.107
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No