Information card for entry 7153748

Structure parameters

• Formula: C19 H28 Cl N O6 S
• Calculated formula: C19 H28 Cl N O6 S
• SMILES: ClC([C@@H](NS(=O)c1ccc(cc1)C)[C@H](OC(=O)OC(C)(C)C)C(=O)OC)(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: 6.2925 ± 0.0005 Å
• b: 22.0931 ± 0.0018 Å
• c: 15.8946 ± 0.0013 Å
• α: 90°
• β: 90.198 ± 0.001°
• γ: 90°
• Cell volume: 2209.7 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0725
• Residual factor for significantly intense reflections: 0.0696
• Weighted residual factors for significantly intense reflections: 0.186
• Weighted residual factors for all reflections included in the refinement: 0.1875
• Goodness-of-fit parameter for all reflections included in the refinement: 1.177
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No