Information card for entry 7155073

Structure parameters

• Formula: C12 H19 N O4 S
• Calculated formula: C12 H19 N O4 S
• SMILES: S1[C@@H](N2C(=O)C[C@@H]([C@]2(C1)C(=O)OC)O)C(C)(C)C
• Title of publication: Chemoselectivity and stereoselectivity of cyclisation pathways leading to bicyclic tetramates controlled by ring-chain tautomerisation in thiazolidines.
• Authors of publication: Panduwawala, Tharindi D.; Iqbal, Sarosh; Tirfoin, Rémi; Moloney, Mark G.
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2016
• Journal volume: 14
• Journal issue: 19
• Pages of publication: 4464 - 4478
• a: 8.7753 ± 0.0001 Å
• b: 21.3925 ± 0.0002 Å
• c: 12.0847 ± 0.0001 Å
• α: 90°
• β: 107.293 ± 0.0012°
• γ: 90°
• Cell volume: 2166.06 ± 0.04 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 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: 0.0293
• Residual factor for significantly intense reflections: 0.0283
• Weighted residual factors for all reflections: 0.0734
• Weighted residual factors for significantly intense reflections: 0.0723
• Weighted residual factors for all reflections included in the refinement: 0.0734
• Goodness-of-fit parameter for all reflections included in the refinement: 0.9994
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No