Information card for entry 7113334

Structure parameters

• Formula: C23 H27 N O2 S
• Calculated formula: C23 H27 N O2 S
• Title of publication: Ring-expansion of tertiary cyclic alpha-vinylamines by tandem conjugate addition to (p-toluenesulfonyl)ethyne and formal 3-aza-Cope rearrangement.
• Authors of publication: Weston, Mitchell H.; Nakajima, Katsumasa; Parvez, Masood; Back, Thomas G.
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2006
• Journal issue: 37
• Pages of publication: 3903 - 3905
• a: 17.003 ± 0.004 Å
• b: 11.331 ± 0.004 Å
• c: 21.365 ± 0.007 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4116 ± 2 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.061
• Residual factor for significantly intense reflections: 0.043
• Weighted residual factors for significantly intense reflections: 0.1052
• Weighted residual factors for all reflections included in the refinement: 0.1181
• Goodness-of-fit parameter for all reflections included in the refinement: 0.985
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No