Information card for entry 4131597

Structure parameters

• Formula: C23 H25 N O2 S
• Calculated formula: C23 H25 N O2 S
• SMILES: S(=O)(N/C=C/1C(=O)C=C(c2ccccc2)C[C@@H]1c1ccccc1)C(C)(C)C
• 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: 5.6544 ± 0.0002 Å
• b: 10.156 ± 0.0005 Å
• c: 34.5988 ± 0.0015 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1986.87 ± 0.15 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100.02 K
• Number of distinct elements: 5
• 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: 0.0375
• Residual factor for significantly intense reflections: 0.0324
• Weighted residual factors for significantly intense reflections: 0.0927
• Weighted residual factors for all reflections included in the refinement: 0.0986
• Goodness-of-fit parameter for all reflections included in the refinement: 0.772
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No