Information card for entry 4034849

Structure parameters

• Formula: C22 H19 Cl O4 S
• Calculated formula: C22 H19 Cl O4 S
• SMILES: s1c2c(c(O)c1C1=Cc3c(OC1CC(=O)OC(C)C)cccc3)cc(Cl)cc2
• 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: 29.068 ± 0.003 Å
• b: 8.7264 ± 0.0008 Å
• c: 17.6647 ± 0.0017 Å
• α: 90°
• β: 98.078 ± 0.01°
• γ: 90°
• Cell volume: 4436.4 ± 0.8 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.099
• Residual factor for significantly intense reflections: 0.0536
• Weighted residual factors for significantly intense reflections: 0.1284
• Weighted residual factors for all reflections included in the refinement: 0.149
• Goodness-of-fit parameter for all reflections included in the refinement: 0.952
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No