Information card for entry 7159645

Structure parameters

• Formula: C9 H15 N O2 S
• Calculated formula: C9 H15 N O2 S
• SMILES: S1[C@H](N2[C@@H](C1)[C@@H](O)C(C2=O)(C)C)C
• Title of publication: Rearrangement of thiazolidine derivatives - a synthesis of a chiral fused oxathiane-γ-lactam bicyclic system.
• Authors of publication: Kamińska, Karolina; Iwan, Dominika; Trojnar, Jakub; Daszkiewicz, Marek; Rode, Joanna E.; Wojaczyński, Jacek; Wojaczyńska, Elżbieta
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2023
• Journal volume: 21
• Journal issue: 46
• Pages of publication: 9182 - 9191
• a: 19.872 ± 0.003 Å
• b: 6.6196 ± 0.0007 Å
• c: 16.26 ± 0.002 Å
• α: 90°
• β: 108.918 ± 0.016°
• γ: 90°
• Cell volume: 2023.4 ± 0.5 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 2 K
• Number of distinct elements: 5
• Space group number: 5
• Hermann-Mauguin space group symbol: C 1 2 1
• Hall space group symbol: C 2y
• Residual factor for all reflections: 0.1241
• Residual factor for significantly intense reflections: 0.0752
• Weighted residual factors for significantly intense reflections: 0.1625
• Weighted residual factors for all reflections included in the refinement: 0.2078
• Goodness-of-fit parameter for all reflections included in the refinement: 1.026
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No