Information card for entry 4038607

Structure parameters

• Formula: C21 H19 I O2 S2
• Calculated formula: C21 H19 I O2 S2
• SMILES: I/C(=C\1SC(=C(C1c1ccc(OC)cc1)C(=O)C)SC)c1ccccc1
• Title of publication: One-Pot Synthesis of 2,4-Diacyl Thiophenes from α-Oxo Ketene Dithioacetals and Propargylic Alcohols.
• Authors of publication: Jian, Xue; Bai, Li-Gang; Zhang, Liang; Zhou, Yue; Lin, Xiao-Long; Mou, Neng-Jie; Xiao, Dong-Rong; Luo, Qun-Li
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2020
• a: 9.1035 ± 0.0003 Å
• b: 9.7637 ± 0.0003 Å
• c: 13.8594 ± 0.0004 Å
• α: 94.342 ± 0.002°
• β: 106.336 ± 0.002°
• γ: 116.57 ± 0.003°
• Cell volume: 1027.74 ± 0.07 ų
• Cell temperature: 295.9 ± 0.3 K
• Ambient diffraction temperature: 295.9 ± 0.3 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: 0.0676
• Residual factor for significantly intense reflections: 0.0659
• Weighted residual factors for significantly intense reflections: 0.1721
• Weighted residual factors for all reflections included in the refinement: 0.1763
• Goodness-of-fit parameter for all reflections included in the refinement: 1.041
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No