Information card for entry 7155675

Structure parameters

• Formula: C31 H33 Br Cl2 O6 S3
• Calculated formula: C30 H31 Br O6 S3
• SMILES: Br[C@@H](S(=O)(=O)c1ccc(cc1)C)[C@@H]1[C@@](S(=O)(=O)c2ccc(cc2)C)(CC=C(S(=O)(=O)c2ccc(C)cc2)C1)C=C.Br[C@H](S(=O)(=O)c1ccc(cc1)C)[C@H]1[C@](S(=O)(=O)c2ccc(cc2)C)(CC=C(S(=O)(=O)c2ccc(C)cc2)C1)C=C
• Title of publication: An Unprecedented Stereoselective Base-Induced Trimerization of an α-Bromovinylsulfone
• Authors of publication: Rizzacasa, Mark A.; Fisher, Brendan; Lepage, Romain; White, Jonathan; Ye, Young; Krenske, Elizabeth
• Journal of publication: Org. Biomol. Chem.
• Year of publication: 2017
• a: 10.9176 ± 0.001 Å
• b: 12.7548 ± 0.0009 Å
• c: 13.084 ± 0.001 Å
• α: 70.366 ± 0.007°
• β: 85.295 ± 0.007°
• γ: 69.235 ± 0.007°
• Cell volume: 1603.1 ± 0.2 ų
• Cell temperature: 130 ± 0.1 K
• Ambient diffraction temperature: 130 ± 0.1 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0429
• Residual factor for significantly intense reflections: 0.0383
• Weighted residual factors for significantly intense reflections: 0.103
• Weighted residual factors for all reflections included in the refinement: 0.1077
• Goodness-of-fit parameter for all reflections included in the refinement: 1.024
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No