Information card for entry 7119633

Structure parameters

• Formula: C19 H26 Br N O3 S
• Calculated formula: C19 H26 Br N O3 S
• SMILES: [C@H]1(C=CCC[C@@H]1[C@@H](c1ccc(Br)cc1)NS(=O)C(C)(C)C)OC(=O)C
• Title of publication: Selective palladium(ii)-mediated oxidation of homoallylic N-tert-butanesulfinyl amine derivatives.
• Authors of publication: Sirvent, Ana; Soler, Tatiana; Foubelo, Francisco; Yus, Miguel
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2017
• Journal volume: 53
• Journal issue: 18
• Pages of publication: 2701 - 2704
• a: 8.949 ± 0.003 Å
• b: 14.797 ± 0.004 Å
• c: 15.706 ± 0.005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2079.8 ± 1.1 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: 0.0772
• Residual factor for significantly intense reflections: 0.0473
• Weighted residual factors for significantly intense reflections: 0.1104
• Weighted residual factors for all reflections included in the refinement: 0.1264
• Goodness-of-fit parameter for all reflections included in the refinement: 1.024
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No