Information card for entry 7157473

Structure parameters

• Formula: C18 H18 O3 S
• Calculated formula: C18 H18 O3 S
• SMILES: S(c1ccccc1)[C@@H]1[C@@H]2O[C@@H](c3c2cc(OC)c(OC)c3)C1.S(c1ccccc1)[C@H]1[C@H]2O[C@H](c3c2cc(OC)c(OC)c3)C1
• Title of publication: Copper-catalyzed diastereoselective hydrothioetherification of oxa(aza)benzonorbornadienes.
• Authors of publication: Lin, Qifu; Yao, Yongqi; Yang, Wen; Tan, Yun; Chen, Shuqi; Chen, Donghan; Yang, Dingqiao
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2020
• Journal volume: 18
• Journal issue: 18
• Pages of publication: 3575 - 3584
• a: 5.5466 ± 0.0001 Å
• b: 9.9811 ± 0.0002 Å
• c: 27.5422 ± 0.0005 Å
• α: 90°
• β: 91.085 ± 0.002°
• γ: 90°
• Cell volume: 1524.5 ± 0.05 ų
• Cell temperature: 150 ± 0.1 K
• Ambient diffraction temperature: 150 ± 0.1 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0441
• Residual factor for significantly intense reflections: 0.0404
• Weighted residual factors for significantly intense reflections: 0.1143
• Weighted residual factors for all reflections included in the refinement: 0.1178
• Goodness-of-fit parameter for all reflections included in the refinement: 1.069
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No