Information card for entry 2006623

Structure parameters

• Chemical name: quininium (S)-mandelate
• Formula: C28 H32 N2 O5
• Calculated formula: C28 H32 N2 O5
• SMILES: C(=O)([C@H](c1ccccc1)O)[O-].c1(ccnc2c1cc(OC)cc2)[C@@H](O)[C@@H]1C[C@@H]2CC[NH+]1C[C@@H]2C=C
• Title of publication: Quininium (<i>S</i>)-Mandelate
• Authors of publication: Gjerløv, Anne B.; Larsen, Sine
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1997
• Journal volume: 53
• Journal issue: 10
• Pages of publication: 1505 - 1508
• a: 6.5362 ± 0.0006 Å
• b: 12.4737 ± 0.0012 Å
• c: 32.056 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2613.5 ± 0.4 ų
• Cell temperature: 122 ± 1 K
• Ambient diffraction temperature: 122 ± 1 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: 0.0291
• Residual factor for significantly intense reflections: 0.027
• Weighted residual factors for all reflections: 0.0708
• Weighted residual factors for significantly intense reflections: 0.07
• Goodness-of-fit parameter for all reflections: 1.059
• Goodness-of-fit parameter for significantly intense reflections: 1.074
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No