Information card for entry 2018188

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: 10.8577 ± 0.0004 Å
• b: 11.1342 ± 0.0006 Å
• c: 12.3719 ± 0.0006 Å
• α: 87.928 ± 0.004°
• β: 73.958 ± 0.004°
• γ: 81.354 ± 0.004°
• Cell volume: 1421.06 ± 0.12 ų
• Cell temperature: 173 K
• Ambient diffraction temperature: 173 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0587
• Residual factor for significantly intense reflections: 0.0495
• Weighted residual factors for significantly intense reflections: 0.1391
• Weighted residual factors for all reflections included in the refinement: 0.1646
• Goodness-of-fit parameter for all reflections included in the refinement: 1.18
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes