Information card for entry 4511371

Structure parameters

• Formula: C27 H35 N O5
• Calculated formula: C27 H30 N O5
• SMILES: O[C@@H](C(=O)[O-])c1ccccc1.O[C@@H](c1ccccc1)[C@H]([NH3+])c1ccccc1.O[C@@H](CC)C.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: 14.998 ± 0.004 Å
• b: 5.9003 ± 0.0014 Å
• c: 15.904 ± 0.004 Å
• α: 90°
• β: 115.428 ± 0.002°
• γ: 90°
• Cell volume: 1271 ± 0.6 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: 0.0967
• Residual factor for significantly intense reflections: 0.083
• Weighted residual factors for significantly intense reflections: 0.2037
• Weighted residual factors for all reflections included in the refinement: 0.2141
• Goodness-of-fit parameter for all reflections included in the refinement: 0.998
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No