Information card for entry 4511378

Structure parameters

• Formula: C23 H27 N O5
• Calculated formula: C23 H27 N O5
• SMILES: O[C@@H]([C@@H]([NH3+])c1ccccc1)c1ccccc1.[O-]C(=O)[C@@H](O)c1ccccc1.OC
• 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: 25.011 ± 0.02 Å
• b: 5.734 ± 0.004 Å
• c: 17.66 ± 0.014 Å
• α: 90°
• β: 125.098 ± 0.009°
• γ: 90°
• Cell volume: 2072 ± 3 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 2 K
• Number of distinct elements: 4
• Space group number: 5
• Hermann-Mauguin space group symbol: C 1 2 1
• Hall space group symbol: C 2y
• Residual factor for all reflections: 0.1698
• Residual factor for significantly intense reflections: 0.0905
• Weighted residual factors for significantly intense reflections: 0.2265
• Weighted residual factors for all reflections included in the refinement: 0.2554
• Goodness-of-fit parameter for all reflections included in the refinement: 0.927
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No