Information card for entry 7153749

Structure parameters

• Formula: C15 H27 N O6 S
• Calculated formula: C15 H27 N O6 S
• SMILES: S(=O)(N1C[C@H]1[C@@H](OC(=O)OC(C)(C)C)C(=O)OCC)C(C)(C)C
• Title of publication: Asymmetric synthesis of chloroisothreonine derivatives via syn-stereoselective Mannich-type additions across N-sulfinyl-α-chloroimines.
• Authors of publication: Callebaut, Gert; Colpaert, Filip; Nonn, Melinda; Kiss, Loránd; Sillanpää, Reijo; Törnroos, Karl W; Fülöp, Ferenc; De Kimpe, Norbert; Mangelinckx, Sven
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2014
• Journal volume: 12
• Journal issue: 21
• Pages of publication: 3393 - 3405
• a: 9.2379 ± 0.0002 Å
• b: 10.1214 ± 0.0002 Å
• c: 19.9426 ± 0.0005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1864.64 ± 0.07 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 2 K
• Number of distinct elements: 5
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0301
• Residual factor for significantly intense reflections: 0.0279
• Weighted residual factors for significantly intense reflections: 0.0622
• Weighted residual factors for all reflections included in the refinement: 0.0637
• Goodness-of-fit parameter for all reflections included in the refinement: 1.057
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No