Information card for entry 4511372

Structure parameters

• Formula: C23 H29 N O6
• Calculated formula: C23 H27 N O6
• SMILES: O[C@@H]([C@@H]([NH3+])c1ccccc1)c1ccccc1.O[C@H](c1ccccc1)C(=O)[O-].OC.O
• 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: 5.85 ± 0.005 Å
• b: 11.722 ± 0.005 Å
• c: 30.617 ± 0.005 Å
• α: 90 ± 0.005°
• β: 90 ± 0.005°
• γ: 90 ± 0.005°
• Cell volume: 2100 ± 2 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 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: 0.289
• Residual factor for significantly intense reflections: 0.0627
• Weighted residual factors for significantly intense reflections: 0.1291
• Weighted residual factors for all reflections included in the refinement: 0.1903
• Goodness-of-fit parameter for all reflections included in the refinement: 0.776
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No