Information card for entry 7152207

Structure parameters

• Formula: C37 H39 N3 O6
• Calculated formula: C37 H39 N3 O6
• SMILES: O=C([O-])C[C@H](NC(=O)c1cc2c(cc1)cccc2)C(=O)[O-].[NH3+][C@@H](c1ccccc1)[C@H]([NH3+])c1ccccc1.O[C@@H](c1ccccc1)C
• Title of publication: Enantioseparation of 1-arylethanols via a supramolecular chiral host consisting of N-(2-naphthoyl)-l-aspartic acid and an achiral diamine.
• Authors of publication: Kodama, Koichi; Kanno, Ayaka; Sekine, Eriko; Hirose, Takuji
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2012
• Journal volume: 10
• Journal issue: 9
• Pages of publication: 1877 - 1882
• a: 5.7098 ± 0.0009 Å
• b: 9.5517 ± 0.0015 Å
• c: 14.904 ± 0.002 Å
• α: 87.425 ± 0.002°
• β: 89.606 ± 0.002°
• γ: 82.942 ± 0.002°
• Cell volume: 805.9 ± 0.2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0592
• Residual factor for significantly intense reflections: 0.0587
• Weighted residual factors for significantly intense reflections: 0.1544
• Weighted residual factors for all reflections included in the refinement: 0.1556
• Goodness-of-fit parameter for all reflections included in the refinement: 1.034
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No