Information card for entry 4028614

Structure parameters

• Formula: C26 H31 N O6
• Calculated formula: C26 H31 N O6
• SMILES: O[C@H](c1ccccc1)C(=O)[O-].O[C@@H]([C@@H]([NH3+])c1ccccc1)c1ccccc1.O1CCOCC1
• Title of publication: Solvent-Induced Reversed Stereoselectivity in Reciprocal Resolutions of Mandelic Acid and erythro-2-Amino-1,2-diphenylethanol
• Authors of publication: Hiroaki Shitara; Toshiki Shintani; Koichi Kodama; Takuji Hirose
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2013
• Journal volume: 78
• Pages of publication: 9309 - 9316
• a: 5.8548 ± 0.0008 Å
• b: 17.17 ± 0.002 Å
• c: 22.895 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2301.6 ± 0.5 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 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: 0.063
• Residual factor for significantly intense reflections: 0.0582
• Weighted residual factors for significantly intense reflections: 0.1246
• Weighted residual factors for all reflections included in the refinement: 0.1281
• Goodness-of-fit parameter for all reflections included in the refinement: 1.005
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No