Information card for entry 2018189

Structure parameters

• Chemical name: dibenzyl 2-benzyl-2-hydroxy-3-(4-methylphenylsulfonamido)succinate
• Formula: C32 H31 N O7 S
• Calculated formula: C32 H31 N O7 S
• SMILES: S(=O)(=O)(N[C@@H](C(=O)OCc1ccccc1)[C@@](O)(C(=O)OCc1ccccc1)Cc1ccccc1)c1ccc(cc1)C.S(=O)(=O)(N[C@H](C(=O)OCc1ccccc1)[C@](O)(C(=O)OCc1ccccc1)Cc1ccccc1)c1ccc(cc1)C
• Title of publication: Concomitant polymorphism in the stereoselective synthesis of a β-benzyl-β-hydroxyaspartate analogue
• Authors of publication: Mekki, Sofiane; Rolland, Valérie; Bellahouel, Salima; van der Lee, Arie; Rolland, Marc
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 8
• Pages of publication: o301 - o305
• a: 10.8712 ± 0.0004 Å
• b: 19.8539 ± 0.0006 Å
• c: 13.818 ± 0.0004 Å
• α: 90°
• β: 105.156 ± 0.003°
• γ: 90°
• Cell volume: 2878.68 ± 0.17 ų
• Cell temperature: 173 K
• Ambient diffraction temperature: 173 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.1063
• Residual factor for significantly intense reflections: 0.0666
• Weighted residual factors for significantly intense reflections: 0.2229
• Weighted residual factors for all reflections included in the refinement: 0.2339
• Goodness-of-fit parameter for all reflections included in the refinement: 0.92
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes