Information card for entry 2003628

Structure parameters

• Chemical name: methyl (S)-2-benzenesulfonyloxy-4-bromo-4-methylpentanoate
• Formula: C13 H17 Br O5 S
• Calculated formula: C13 H17 Br O5 S
• SMILES: BrC(C)(C)C[C@H](OS(=O)(=O)c1ccccc1)C(=O)OC
• Title of publication: Homochiral Methyl (<i>S</i>)-2-Benzenesulfonyloxy-4-bromo-4-methylpentanoate
• Authors of publication: Shaw, J. P.; Tan, E. W.; Blackman, A. G.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1995
• Journal volume: 51
• Journal issue: 7
• Pages of publication: 1411 - 1412
• a: 10.352 ± 0.002 Å
• b: 7.119 ± 0.001 Å
• c: 10.652 ± 0.002 Å
• α: 90°
• β: 104.89 ± 0.03°
• γ: 90°
• Cell volume: 758.6 ± 0.3 ų
• Cell temperature: 130 ± 2 K
• Ambient diffraction temperature: 130 ± 2 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0555
• Residual factor for significantly intense reflections: 0.04
• Weighted residual factors for all reflections: 0.0898
• Weighted residual factors for significantly intense reflections: 0.0829
• Goodness-of-fit parameter for all reflections: 1.05
• Goodness-of-fit parameter for significantly intense reflections: 1.068
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No