Information card for entry 7110145

Structure parameters

• Formula: C26 H28 Cl3 N O3 S
• Calculated formula: C26 H28 Cl3 N O3 S
• SMILES: S(=O)(=O)(N1[C@H](CO[C@H]1[C@H](c1ccccc1)C)Cc1ccccc1)c1ccc(cc1)C.C(Cl)(Cl)Cl
• Title of publication: Stereoselective geminal difunctionalization of vinyl arenes mediated by the bromonium ion
• Authors of publication: Pandur Venkatesan Balaji; Srinivasan Chandrasekaran
• Journal of publication: Chem.Commun.
• Year of publication: 2013
• Journal volume: 50
• Pages of publication: 70
• a: 8.413 ± 0.001 Å
• b: 14.85 ± 0.002 Å
• c: 21.756 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2718 ± 0.5 ų
• Cell temperature: 295 ± 1 K
• Ambient diffraction temperature: 295 ± 1 K
• Number of distinct elements: 6
• 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: 0.1637
• Residual factor for significantly intense reflections: 0.0768
• Weighted residual factors for significantly intense reflections: 0.1077
• Weighted residual factors for all reflections included in the refinement: 0.1387
• Goodness-of-fit parameter for all reflections included in the refinement: 0.975
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No