Information card for entry 7102993

Structure parameters

• Formula: C14 H16 Br N O3 S
• Calculated formula: C14 H16 Br N O3 S
• Title of publication: The stereochemical course of bromoetherification of enynes.
• Authors of publication: Christopher Braddock, D; Bhuva, Roshni; Pérez-Fuertes, Yolanda; Pouwer, Rebecca; Roberts, Craig A; Ruggiero, Andrea; Stokes, Elaine S E; White, Andrew J P
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2008
• Journal issue: 12
• Pages of publication: 1419 - 1421
• a: 17.481 ± 0.002 Å
• b: 10.1393 ± 0.0016 Å
• c: 8.799 ± 0.002 Å
• α: 90°
• β: 98.488 ± 0.013°
• γ: 90°
• Cell volume: 1542.5 ± 0.5 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0686
• Residual factor for significantly intense reflections: 0.0588
• Weighted residual factors for significantly intense reflections: 0.1411
• Weighted residual factors for all reflections included in the refinement: 0.1442
• Goodness-of-fit parameter for all reflections included in the refinement: 1.116
• Diffraction radiation wavelength: 1.54248 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No