Information card for entry 2101872

Structure parameters

• Chemical name: cinchonidinium (S)-mandelate
• Formula: C27 H30 N2 O4
• Calculated formula: C27 H30 N2 O4
• SMILES: [O-]C(=O)[C@@H](O)c1ccccc1.O[C@H](c1c2ccccc2ncc1)[C@H]1[NH+]2CC[C@@H](C1)[C@H](C2)C=C
• Title of publication: A Study of Diastereomeric Mandelate Salts of Cinchonidine and the Relation to Their Quasidiastereomeric Analogues
• Authors of publication: Gjerløv, A.; Larsen, S.
• Journal of publication: Acta Crystallographica Section B
• Year of publication: 1997
• Journal volume: 53
• Journal issue: 4
• Pages of publication: 708 - 718
• a: 21.4 ± 0.002 Å
• b: 6.2777 ± 0.0006 Å
• c: 17.853 ± 0.002 Å
• α: 90°
• β: 109.304 ± 0.008°
• γ: 90°
• Cell volume: 2263.6 ± 0.4 ų
• Cell temperature: 122 ± 1 K
• Ambient diffraction temperature: 122 ± 1 K
• Number of distinct elements: 4
• Space group number: 5
• Hermann-Mauguin space group symbol: C 1 2 1
• Hall space group symbol: C 2y
• Residual factor for all reflections: 0.0261
• Residual factor for significantly intense reflections: 0.0259
• Weighted residual factors for all reflections: 0.0723
• Weighted residual factors for significantly intense reflections: 0.0721
• Goodness-of-fit parameter for all reflections: 0.944
• Goodness-of-fit parameter for significantly intense reflections: 0.946
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No