Information card for entry 2003875

Structure parameters

• Chemical name: S-(4''-methylphenyl)(2'R,4R)-2'-bromo-2'-(2,2-dimethyl-1,3-dioxolan- 4-yl)ethanethiolate
• Formula: C14 H17 Br O3 S
• Calculated formula: C14 H17 Br O3 S
• SMILES: Br[C@@H](C(=O)Sc1ccc(cc1)C)[C@@H]1OC(OC1)(C)C
• Title of publication: Two Products of Ring Opening Reactions of an Arylthionitrooxirane
• Authors of publication: Clegg, W.; Dunbar, J. M.; Elsegood, M. R. J.; Jackson, R. F. W.; Palmer, N. J.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1995
• Journal volume: 51
• Journal issue: 9
• Pages of publication: 1950 - 1953
• a: 6.8923 ± 0.0011 Å
• b: 12.836 ± 0.002 Å
• c: 17.387 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1538.2 ± 0.4 ų
• Cell temperature: 240 ± 2 K
• Ambient diffraction temperature: 240 ± 2 K
• Number of distinct elements: 5
• 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: 0.0616
• Residual factor for significantly intense reflections: 0.0372
• Weighted residual factors for all reflections: 0.1059
• Weighted residual factors for significantly intense reflections: 0.0926
• Goodness-of-fit parameter for all reflections: 1.071
• Goodness-of-fit parameter for significantly intense reflections: 1.067
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No