Information card for entry 4028947

Structure parameters

• Formula: C15 H15 Br O2 S
• Calculated formula: C15 H15 Br O2 S
• Title of publication: Synthesis and Stereoselective Halogenolysis of Optically Pure Benzylstannanes
• Authors of publication: García Ruano, José L.; Alemán, José; Parra, Alejandro; Alcudia, Ana; Maya, Celia
• Journal of publication: The Journal of Organic Chemistry
• Year of publication: 2009
• Journal volume: 74
• Journal issue: 5
• Pages of publication: 2145 - 2152
• a: 8.0233 ± 0.0001 Å
• b: 13.3098 ± 0.0002 Å
• c: 13.8934 ± 0.0002 Å
• α: 90.0471 ± 0.0009°
• β: 98.014 ± 0.001°
• γ: 92.658 ± 0.001°
• Cell volume: 1467.55 ± 0.04 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 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: 0.0447
• Residual factor for significantly intense reflections: 0.0411
• Weighted residual factors for significantly intense reflections: 0.1078
• Weighted residual factors for all reflections included in the refinement: 0.1101
• Goodness-of-fit parameter for all reflections included in the refinement: 1.035
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No