Information card for entry 7106019

Structure parameters

• Formula: C28 H32 N2 O5
• Calculated formula: C28 H32 N2 O5
• SMILES: n1ccc([C@H]([C@H]2[NH+]3C[C@@H]([C@H](C2)CC3)C=C)O)c2cc(ccc12)OC.[O-]C(=O)[C@H](O)c1ccccc1
• Title of publication: Quininium mandelates - Systematic study of chiral discrimination in crystals of diastereomeric salts
• Authors of publication: Nikoletta B. Bathori; Luigi R. Nassimbeni; Clive L. Oliver
• Journal of publication: Chem.Commun.
• Year of publication: 2011
• Journal volume: 47
• Pages of publication: 2670
• a: 10.415 ± 0.002 Å
• b: 18.416 ± 0.004 Å
• c: 18.845 ± 0.004 Å
• α: 90°
• β: 101.431 ± 0.007°
• γ: 90°
• Cell volume: 3542.8 ± 1.3 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 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: 0.0676
• Residual factor for significantly intense reflections: 0.0528
• Weighted residual factors for significantly intense reflections: 0.1312
• Weighted residual factors for all reflections included in the refinement: 0.1394
• Goodness-of-fit parameter for all reflections included in the refinement: 1.04
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No