Information card for entry 7155682

Structure parameters

• Formula: C18 H18 O2 S2
• Calculated formula: C18 H18 O2 S2
• SMILES: S(C(=C(OCc1ccccc1)C(=O)c1ccccc1)SC)C
• Title of publication: Copper-Promoted Direct C-H Alkoxylation of S,S-Functionalized Internal Olefins with Alcohols
• Authors of publication: Liu, Zhuqing; Huang, Fei; Lou, Jiang; Wang, Quannan; Yu, Zhengkun
• Journal of publication: Org. Biomol. Chem.
• Year of publication: 2017
• a: 16.7723 ± 0.0014 Å
• b: 5.696 ± 0.0004 Å
• c: 19.6942 ± 0.0015 Å
• α: 90°
• β: 113.699 ± 0.01°
• γ: 90°
• Cell volume: 1722.8 ± 0.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.0737
• Residual factor for significantly intense reflections: 0.0428
• Weighted residual factors for significantly intense reflections: 0.0956
• Weighted residual factors for all reflections included in the refinement: 0.1144
• Goodness-of-fit parameter for all reflections included in the refinement: 1.036
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No