Information card for entry 7110144

Structure parameters

• Formula: C18 H21 N O3 S
• Calculated formula: C18 H21 N O3 S
• SMILES: S(=O)(=O)(N1[C@@H](OC[C@@H]1C)Cc1ccccc1)c1ccc(cc1)C
• 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: 7.4739 ± 0.0008 Å
• b: 9.911 ± 0.001 Å
• c: 11.815 ± 0.0012 Å
• α: 90°
• β: 102.072 ± 0.002°
• γ: 90°
• Cell volume: 855.83 ± 0.15 ų
• Cell temperature: 295 ± 1 K
• Ambient diffraction temperature: 295 ± 1 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: 0.046
• Residual factor for significantly intense reflections: 0.0381
• Weighted residual factors for significantly intense reflections: 0.0928
• Weighted residual factors for all reflections included in the refinement: 0.0979
• Goodness-of-fit parameter for all reflections included in the refinement: 1.156
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No