Information card for entry 4034799

Structure parameters

• Formula: C26 H19 Cl O4 S
• Calculated formula: C26 H19 Cl O4 S
• SMILES: s1c2ccc(Cl)cc2c2O[C@@]3(Oc4c([C@H](c12)C3)cccc4)CC(=O)OCc1ccccc1.s1c2ccc(Cl)cc2c2O[C@]3(Oc4c([C@@H](c12)C3)cccc4)CC(=O)OCc1ccccc1
• Title of publication: Phosphine-Catalyzed Domino Reaction of Thioaurones and Allenoate: Synthesis of Benzothiophene-Fused Dioxabicyclo[3.3.1]nonane Derivatives.
• Authors of publication: Ma, Shanshan; Yu, Aimin; Zhang, Lei; Meng, Xiangtai
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2018
• Journal volume: 83
• Journal issue: 10
• Pages of publication: 5410 - 5419
• a: 6.4182 ± 0.001 Å
• b: 8.0455 ± 0.001 Å
• c: 20.61 ± 0.003 Å
• α: 79.262 ± 0.006°
• β: 88.226 ± 0.008°
• γ: 85.037 ± 0.007°
• Cell volume: 1041.6 ± 0.3 ų
• Cell temperature: 133 ± 2 K
• Ambient diffraction temperature: 133 ± 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: 0.0336
• Residual factor for significantly intense reflections: 0.0287
• Weighted residual factors for significantly intense reflections: 0.0751
• Weighted residual factors for all reflections included in the refinement: 0.0778
• Goodness-of-fit parameter for all reflections included in the refinement: 1.044
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No