Information card for entry 4511376

Structure parameters

• Formula: C25 H31 N O5
• Calculated formula: C25 H31 N O5
• SMILES: O=C([C@H](O)c1ccccc1)[O-].O[C@H](c1ccccc1)[C@@H]([NH3+])c1ccccc1.OC(C)C
• Title of publication: Chirality Switching in Optical Resolution of Mandelic Acid in C1‒C4 Alcohols: Elucidation of Solvent Effects Based on X-ray Crystal Structures of Diastereomeric Salts
• Authors of publication: Kodama, Koichi; Shitara, Hiroaki; Hirose, Takuji
• Journal of publication: Crystal Growth & Design
• Year of publication: 2014
• Journal volume: 14
• Journal issue: 7
• Pages of publication: 3549
• a: 13.037 ± 0.003 Å
• b: 5.7396 ± 0.0011 Å
• c: 16.663 ± 0.003 Å
• α: 90°
• β: 109.786 ± 0.002°
• γ: 90°
• Cell volume: 1173.2 ± 0.4 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 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: 0.0938
• Residual factor for significantly intense reflections: 0.0751
• Weighted residual factors for significantly intense reflections: 0.1827
• Weighted residual factors for all reflections included in the refinement: 0.1953
• Goodness-of-fit parameter for all reflections included in the refinement: 0.956
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No