Information card for entry 4034035

Structure parameters

• Formula: C22 H20 O2 S
• Calculated formula: C22 H20 O2 S
• SMILES: S(C1=C([C@@H]2[C@](OC1)(C=CC(=O)C2)C)c1ccccc1)c1ccccc1.S(C1=C([C@H]2[C@@](OC1)(C=CC(=O)C2)C)c1ccccc1)c1ccccc1
• Title of publication: Thioarylative Radical Cyclization of Yne-Dienone.
• Authors of publication: Mallick, Rajendra K.; Dutta, Shubham; Vanjari, Rajeshwer; Voituriez, Arnaud; Sahoo, Akhila K.
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2019
• Journal volume: 84
• Journal issue: 16
• Pages of publication: 10509 - 10517
• a: 11.189 ± 0.003 Å
• b: 11.474 ± 0.002 Å
• c: 14.86 ± 0.003 Å
• α: 84.479 ± 0.009°
• β: 87.969 ± 0.01°
• γ: 77.882 ± 0.009°
• Cell volume: 1856.4 ± 0.7 ų
• Cell temperature: 297 ± 2 K
• Ambient diffraction temperature: 297 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1453
• Residual factor for significantly intense reflections: 0.0609
• Weighted residual factors for significantly intense reflections: 0.1083
• Weighted residual factors for all reflections included in the refinement: 0.1335
• Goodness-of-fit parameter for all reflections included in the refinement: 1.0631
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No