Information card for entry 7118447

Structure parameters

• Formula: C9 H15 N O2 S
• Calculated formula: C9 H15 N O2 S
• SMILES: C(=O)([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: 9.6985 ± 0.0003 Å
• b: 6.50545 ± 0.00016 Å
• c: 17.186 ± 0.0005 Å
• α: 90°
• β: 94.266 ± 0.002°
• γ: 90°
• Cell volume: 1081.31 ± 0.05 ų
• Cell temperature: 110.05 ± 0.1 K
• Ambient diffraction temperature: 110.05 ± 0.1 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.047
• Residual factor for significantly intense reflections: 0.0415
• Weighted residual factors for significantly intense reflections: 0.1003
• Weighted residual factors for all reflections included in the refinement: 0.1047
• Goodness-of-fit parameter for all reflections included in the refinement: 1.072
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No