Information card for entry 7159641

Structure parameters

• Formula: C15 H19 N O4 S
• Calculated formula: C15 H19 N O4 S
• SMILES: S1[C@@H](N([C@@H](C1)C(=O)O)C(=O)OC(C)(C)C)c1ccccc1
• 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: 10.3124 ± 0.0004 Å
• b: 6.3748 ± 0.0003 Å
• c: 12.1798 ± 0.0006 Å
• α: 90°
• β: 100.745 ± 0.005°
• γ: 90°
• Cell volume: 786.65 ± 0.06 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 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: 0.0419
• Residual factor for significantly intense reflections: 0.0334
• Weighted residual factors for significantly intense reflections: 0.0731
• Weighted residual factors for all reflections included in the refinement: 0.0777
• Goodness-of-fit parameter for all reflections included in the refinement: 1.037
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No