Information card for entry 1548608

Structure parameters

• Formula: C24 H25 F O7 S
• Calculated formula: C24 H25 F O7 S
• SMILES: s1c2c(c3OCC(C(=O)OCC)(CC(=C)C(=O)OCC)C=C(C(=O)OCC)c13)cc(F)cc2
• Title of publication: Solvent-Controlled Switchable Domino Reactions of MBH Carbonate: Synthesis of Benzothiophene Fused α-Pyran, 2,3-Dihydrooxepine, and Oxatricyclodecene Derivatives.
• Authors of publication: Jia, Jiru; Yu, Aimin; Ma, Shanshan; Zhang, Youquan; Li, Ke; Meng, Xiangtai
• Journal of publication: Organic letters
• Year of publication: 2017
• Journal volume: 19
• Journal issue: 22
• Pages of publication: 6084 - 6087
• a: 7.7157 ± 0.0008 Å
• b: 11.4525 ± 0.001 Å
• c: 13.9009 ± 0.0016 Å
• α: 97.178 ± 0.009°
• β: 95.839 ± 0.009°
• γ: 100.355 ± 0.008°
• Cell volume: 1189.1 ± 0.2 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: 0.1045
• Residual factor for significantly intense reflections: 0.0702
• Weighted residual factors for significantly intense reflections: 0.1904
• Weighted residual factors for all reflections included in the refinement: 0.222
• Goodness-of-fit parameter for all reflections included in the refinement: 1.214
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No