Information card for entry 4131596

Structure parameters

• Formula: C17 H24 Br N O S
• Calculated formula: C17 H24 Br N O S
• SMILES: Brc1ccc([C@H]2C[C@H](NS(C(C)(C)C)=O)CC=CC2)cc1
• Title of publication: New Class of Anion-Accelerated Amino-Cope Rearrangements as Gateway to Diverse Chiral Structures.
• Authors of publication: Chogii, Isaac; Das, Pradipta; Fell, Jason S.; Scott, Kevin A.; Crawford, Mark N.; Houk, K. N.; Njardarson, Jon T.
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2017
• Journal volume: 139
• Journal issue: 37
• Pages of publication: 13141 - 13146
• a: 5.7214 ± 0.0003 Å
• b: 9.7243 ± 0.0006 Å
• c: 31.378 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1745.77 ± 0.18 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 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: 0.0557
• Residual factor for significantly intense reflections: 0.05
• Weighted residual factors for significantly intense reflections: 0.1117
• Weighted residual factors for all reflections included in the refinement: 0.1137
• Goodness-of-fit parameter for all reflections included in the refinement: 1.147
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No