Information card for entry 7159644

Structure parameters

• Formula: C14 H21 N O2 S
• Calculated formula: C14 H21 N O2 S
• SMILES: S1[C@H](O[C@H]([C@@H](N)C1)C(C)(C)CO)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: 9.9519 ± 0.0005 Å
• b: 5.9259 ± 0.0003 Å
• c: 12.0663 ± 0.0006 Å
• α: 90°
• β: 90.859 ± 0.004°
• γ: 90°
• Cell volume: 711.52 ± 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: 0.0418
• Residual factor for significantly intense reflections: 0.0364
• Weighted residual factors for significantly intense reflections: 0.0889
• Weighted residual factors for all reflections included in the refinement: 0.0933
• Goodness-of-fit parameter for all reflections included in the refinement: 1.052
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No