Information card for entry 7118445

Structure parameters

• Formula: C15 H21 N O S
• Calculated formula: C15 H21 N O S
• SMILES: c1ccccc1[C@H]([C@H]1CCN1C(=S)C(C)(C)C)O.c1ccccc1[C@@H]([C@@H]1CCN1C(=S)C(C)(C)C)O
• Title of publication: Mechanistic interrogation of the asymmetric lithiation-trapping of N-thiopivaloyl azetidine and pyrrolidine.
• Authors of publication: Rayner, Peter J.; Smith, Joshua C.; Denneval, Charline; O'Brien, Peter; Clarke, Paul A.; Horan, Richard A. J.
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2016
• Journal volume: 52
• Journal issue: 7
• Pages of publication: 1354 - 1357
• a: 7.0524 ± 0.0003 Å
• b: 17.7693 ± 0.0008 Å
• c: 22.6194 ± 0.0007 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2834.6 ± 0.2 ų
• Cell temperature: 110 ± 0.1 K
• Ambient diffraction temperature: 110 ± 0.1 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: 0.082
• Residual factor for significantly intense reflections: 0.0691
• Weighted residual factors for significantly intense reflections: 0.165
• Weighted residual factors for all reflections included in the refinement: 0.1787
• Goodness-of-fit parameter for all reflections included in the refinement: 1.058
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No