Information card for entry 4034848

Structure parameters

• Formula: C3.5 H3 Cl0.33 O0.5 S0.33
• Calculated formula: C3.5 H2.91667 Cl0.333333 O0.5 S0.333333
• SMILES: c1cc(cc2c1sc1c2O[C@H]([C@H]([C@@H]1c1c(cccc1)Cl)C(=O)OC)CSC)Cl.c1cc(cc2c1sc1c2O[C@@H]([C@@H]([C@H]1c1c(cccc1)Cl)C(=O)OC)CSC)Cl
• 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: 9.7362 ± 0.0008 Å
• b: 14.1432 ± 0.0011 Å
• c: 15.9734 ± 0.0012 Å
• α: 105.417 ± 0.004°
• β: 90.289 ± 0.004°
• γ: 98.775 ± 0.004°
• Cell volume: 2093.2 ± 0.3 ų
• Cell temperature: 273.15 K
• Ambient diffraction temperature: 273.15 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: 0.1533
• Residual factor for significantly intense reflections: 0.1086
• Weighted residual factors for significantly intense reflections: 0.2805
• Weighted residual factors for all reflections included in the refinement: 0.3136
• Goodness-of-fit parameter for all reflections included in the refinement: 1.049
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No