Information card for entry 7153750

Structure parameters

• Formula: C12 H24 Cl N O4 S
• Calculated formula: C12 H24 Cl N O4 S
• SMILES: ClC([C@H](NS(=O)C(C)(C)C)[C@@H](O)C(=O)OCC)(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: 9.4099 ± 0.0009 Å
• b: 9.4099 ± 0.0009 Å
• c: 31.116 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 2386.1 ± 0.4 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 2 K
• Number of distinct elements: 6
• Space group number: 144
• Hermann-Mauguin space group symbol: P 31
• Hall space group symbol: P 31
• Residual factor for all reflections: 0.0392
• Residual factor for significantly intense reflections: 0.039
• Weighted residual factors for significantly intense reflections: 0.0981
• Weighted residual factors for all reflections included in the refinement: 0.0981
• Goodness-of-fit parameter for all reflections included in the refinement: 1.244
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No