Information card for entry 7152013

Structure parameters

• Chemical name: (S)-tert-butyl (2-oxothietan-3-yl)carbamate
• Formula: C8 H13 N O3 S
• Calculated formula: C8 H13 N O3 S
• SMILES: S1C(=O)[C@@H](NC(=O)OC(C)(C)C)C1
• Title of publication: Exploring the potential of the β-thiolactones in bioorganic chemistry.
• Authors of publication: Aubry, Sylvain; Sasaki, Kaname; Eloy, Laure; Aubert, Geneviève; Retailleau, Pascal; Cresteil, Thierry; Crich, David
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2011
• Journal volume: 9
• Journal issue: 20
• Pages of publication: 7134 - 7143
• a: 5.1207 ± 0.0004 Å
• b: 18.0019 ± 0.0011 Å
• c: 5.8831 ± 0.0005 Å
• α: 90°
• β: 109.066 ± 0.008°
• γ: 90°
• Cell volume: 512.57 ± 0.07 ų
• Cell temperature: 185 ± 2 K
• Ambient diffraction temperature: 185 ± 2 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: 0.0719
• Residual factor for significantly intense reflections: 0.0539
• Weighted residual factors for significantly intense reflections: 0.126
• Weighted residual factors for all reflections included in the refinement: 0.1749
• Goodness-of-fit parameter for all reflections included in the refinement: 1.169
• Diffraction radiation wavelength: 1.54187 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No