Information card for entry 7130318

Structure parameters

• Chemical name: R-mandelic acid , L-proline (1:1)
• Formula: C13 H17 N O5
• Calculated formula: C13 H17 N O5
• 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: 7.8248 ± 0.0005 Å
• b: 7.9556 ± 0.0004 Å
• c: 20.968 ± 0.0011 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1305.28 ± 0.13 ų
• Cell temperature: 297 ± 2 K
• Ambient diffraction temperature: 297 ± 2 K
• Number of distinct elements: 4
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0535
• Residual factor for significantly intense reflections: 0.0444
• Weighted residual factors for significantly intense reflections: 0.1134
• Weighted residual factors for all reflections included in the refinement: 0.1205
• Goodness-of-fit parameter for all reflections included in the refinement: 1.092
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No