Information card for entry 7106513

Structure parameters

• Formula: C18 H16 Br2 O2 S
• Calculated formula: C18 H16 Br2 O2 S
• SMILES: Brc1ccc([C@H](S(=O)(=O)[C@@H](c2ccc(Br)cc2)C=C)C=C)cc1
• Title of publication: One Pot Iridium-Catalyzed Asymmetrical Double Allylations of Sodium Sulfide:a Fast and Economic Way to Construct Chiral C2-Symmetric Bis(1-Substituted-Allyl)Sulfane
• Authors of publication: Shengcai Zheng; Weiwing Huang; Ning Gao; Ruimin Cui; Min Zhang; Xiaoming Zhao
• Journal of publication: Chem.Commun.
• Year of publication: 2011
• Journal volume: 47
• Pages of publication: 6969
• a: 6.941 ± 0.006 Å
• b: 7.13 ± 0.006 Å
• c: 18.45 ± 0.015 Å
• α: 90.096 ± 0.01°
• β: 90.099 ± 0.012°
• γ: 90.035 ± 0.012°
• Cell volume: 913.1 ± 1.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 1
• Hermann-Mauguin space group symbol: P 1
• Hall space group symbol: P 1
• Residual factor for all reflections: 0.0942
• Residual factor for significantly intense reflections: 0.0775
• Weighted residual factors for significantly intense reflections: 0.2218
• Weighted residual factors for all reflections included in the refinement: 0.2412
• Goodness-of-fit parameter for all reflections included in the refinement: 1.06
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No