Information card for entry 7106016

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.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.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: 10.4121 ± 0.0014 Å
• b: 18.574 ± 0.003 Å
• c: 19.07 ± 0.003 Å
• α: 90°
• β: 102.635 ± 0.003°
• γ: 90°
• Cell volume: 3598.7 ± 0.9 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: 0.0504
• Residual factor for significantly intense reflections: 0.0468
• Weighted residual factors for significantly intense reflections: 0.127
• Weighted residual factors for all reflections included in the refinement: 0.1304
• Goodness-of-fit parameter for all reflections included in the refinement: 1.027
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No