Information card for entry 1548607

Structure parameters

• Formula: C24 H26 O7 S
• Calculated formula: C24 H26 O7 S
• SMILES: S1C2=C([C@H]3[C@@]4(C[C@@]([C@]2(OC4)c2cc(ccc12)C)(C3)C(=O)OCC)C(=O)OCC)C(=O)OC.S1C2=C([C@@H]3[C@]4(C[C@]([C@@]2(OC4)c2cc(ccc12)C)(C3)C(=O)OCC)C(=O)OCC)C(=O)OC
• 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: 7.584 ± 0.003 Å
• b: 23.96 ± 0.015 Å
• c: 13.042 ± 0.006 Å
• α: 90°
• β: 95.24 ± 0.04°
• γ: 90°
• Cell volume: 2360 ± 2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.3866
• Residual factor for significantly intense reflections: 0.1085
• Weighted residual factors for significantly intense reflections: 0.2135
• Weighted residual factors for all reflections included in the refinement: 0.3471
• Goodness-of-fit parameter for all reflections included in the refinement: 0.948
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No