Information card for entry 7130320

Structure parameters

• Chemical name: S-mandelic acid L-proline (1:1)
• Formula: C18 H26 N2 O7
• Calculated formula: C18 H26 N2 O7
• Title of publication: L-proline, a resolution agent able to target both enantiomers of mandelic acid: an exciting case of stoichiometry controlled chiral resolution.
• Authors of publication: Zhou, Fuli; Collard, Laurent; Robeyns, Koen; Leyssens, Tom; Shemchuk, Oleksii
• Journal of publication: Chemical Communications
• Year of publication: 2022
• a: 5.9617 ± 0.0014 Å
• b: 9.3791 ± 0.0015 Å
• c: 16.778 ± 0.003 Å
• α: 90°
• β: 90.189 ± 0.019°
• γ: 90°
• Cell volume: 938.1 ± 0.3 ų
• Cell temperature: 297 ± 2 K
• Ambient diffraction temperature: 297 ± 2 K
• Number of distinct elements: 4
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.1322
• Residual factor for significantly intense reflections: 0.0769
• Weighted residual factors for significantly intense reflections: 0.1903
• Weighted residual factors for all reflections included in the refinement: 0.2162
• Goodness-of-fit parameter for all reflections included in the refinement: 1.096
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No