Information card for entry 4028616

Structure parameters

• Formula: C38 H47 N O11
• Calculated formula: C38 H47 N O11
• SMILES: O=C([O-])[C@@H](O)c1ccccc1.O[C@H](c1ccccc1)[C@@H]([NH3+])c1ccccc1.O[C@H](C(=O)O)c1ccccc1.O1CCOCC1.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: 8.585 ± 0.008 Å
• b: 8.79 ± 0.008 Å
• c: 12.585 ± 0.011 Å
• α: 89.579 ± 0.012°
• β: 82.776 ± 0.011°
• γ: 67.638 ± 0.01°
• Cell volume: 870.5 ± 1.4 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 4
• Space group number: 1
• Hermann-Mauguin space group symbol: P 1
• Hall space group symbol: P 1
• Residual factor for all reflections: 0.0777
• Residual factor for significantly intense reflections: 0.0704
• Weighted residual factors for significantly intense reflections: 0.1957
• Weighted residual factors for all reflections included in the refinement: 0.2114
• Goodness-of-fit parameter for all reflections included in the refinement: 1.039
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No