Information card for entry 4034847

Structure parameters

• Formula: C22 H21 F O3 S2
• Calculated formula: C22 H21 F O3 S2
• SMILES: s1c2c(O[C@H]([C@@H]([C@H]2c2ccc(cc2)C)C(=O)OC)CSC)c2c1ccc(F)c2.s1c2c(O[C@@H]([C@H]([C@@H]2c2ccc(cc2)C)C(=O)OC)CSC)c2c1ccc(F)c2
• Title of publication: Substrate-Controlled Domino Reactions of Crotonate-Derived Sulfur Ylides: Synthesis of Benzothiophene Derivatives.
• Authors of publication: Ding, Wenhuan; Zhang, Youquan; Yu, Aimin; Zhang, Lei; Meng, Xiangtai
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2018
• Journal volume: 83
• Journal issue: 22
• Pages of publication: 13821 - 13833
• a: 8.7061 ± 0.0007 Å
• b: 10.3173 ± 0.0007 Å
• c: 12.389 ± 0.0008 Å
• α: 78.715 ± 0.006°
• β: 73.044 ± 0.007°
• γ: 87.566 ± 0.006°
• Cell volume: 1043.74 ± 0.14 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 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: 0.0511
• Residual factor for significantly intense reflections: 0.0416
• Weighted residual factors for significantly intense reflections: 0.1342
• Weighted residual factors for all reflections included in the refinement: 0.1446
• Goodness-of-fit parameter for all reflections included in the refinement: 1.072
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No