Information card for entry 1548609

Structure parameters

• Formula: C24 H21 Cl O5 S
• Calculated formula: C24 H21 Cl O5 S
• SMILES: s1c2C(=C(c3ccc(Cl)cc3)C(Oc2c2c1ccc(c2)C)(C(=O)OCC)C)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: 8.68 ± 0.002 Å
• b: 10.624 ± 0.0015 Å
• c: 12.798 ± 0.002 Å
• α: 79.965 ± 0.014°
• β: 74.188 ± 0.018°
• γ: 89.59 ± 0.015°
• Cell volume: 1117.1 ± 0.4 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: 0.171
• Residual factor for significantly intense reflections: 0.074
• Weighted residual factors for significantly intense reflections: 0.1708
• Weighted residual factors for all reflections included in the refinement: 0.2464
• Goodness-of-fit parameter for all reflections included in the refinement: 1.061
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No