Information card for entry 2101873

Structure parameters

• Chemical name: cinchonidinium (R)-mandelate
• Formula: C27 H30 N2 O4
• Calculated formula: C27 H30 N2 O4
• 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: 6.41 ± 0.003 Å
• b: 32.808 ± 0.011 Å
• c: 11.222 ± 0.002 Å
• α: 90°
• β: 100.67 ± 0.02°
• γ: 90°
• Cell volume: 2319.2 ± 1.4 ų
• Cell temperature: 122 ± 1 K
• Ambient diffraction temperature: 122 ± 1 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: 0.0389
• Residual factor for significantly intense reflections: 0.038
• Weighted residual factors for all reflections: 0.1007
• Weighted residual factors for significantly intense reflections: 0.0991
• Goodness-of-fit parameter for all reflections: 1.029
• Goodness-of-fit parameter for significantly intense reflections: 1.027
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No