Information card for entry 7227327

Structure parameters

• Formula: C18 H16 Br2 S
• Calculated formula: C18 H16 Br2 S
• SMILES: Brc1ccc([C@H](SCC=C)/C=C/c2ccc(Br)cc2)cc1
• Title of publication: Chiral carbon‒sulfur center formation via Pd-catalyzed asymmetric allylic thioetherification: synthesis of allylic thioethers
• Authors of publication: Cai, Junmei; Cai, Juewang; Zheng, Purui; Wang, Xiaorong; Zhao, Xiaoming
• Journal of publication: RSC Adv.
• Year of publication: 2017
• Journal volume: 7
• Journal issue: 1
• Pages of publication: 256
• a: 7.604 ± 0.008 Å
• b: 9.541 ± 0.01 Å
• c: 24.58 ± 0.03 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1783 ± 3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.1302
• Residual factor for significantly intense reflections: 0.0528
• Weighted residual factors for significantly intense reflections: 0.0964
• Weighted residual factors for all reflections included in the refinement: 0.1194
• Goodness-of-fit parameter for all reflections included in the refinement: 1.015
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No