Information card for entry 2207533

Structure parameters

• Common name: Quininium S-2-chloro-n-butyrate
• Chemical name: 6'-methoxy (8α, 9R) Cinchonan-9-ol (2s)-2-chloro-Butanoate
• Formula: C24 H31 Cl N2 O4
• Calculated formula: C24 H31 Cl N2 O4
• SMILES: Cl[C@H](C(=O)[O-])CC.O[C@@H]([C@H]1[NH+]2CC[C@@H](C1)[C@H](C2)C=C)c1c2cc(OC)ccc2ncc1
• Title of publication: Quininium (<i>S</i>)-2-chloro-<i>n</i>-butyrate
• Authors of publication: Samas, Brian; Blackburn, Anthony C.; Kreuchauf, Kenneth C.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2005
• Journal volume: 61
• Journal issue: 12
• Pages of publication: o3983 - o3984
• a: 10.5135 ± 0.0005 Å
• b: 10.5135 ± 0.0005 Å
• c: 41.618 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4600.2 ± 0.5 ų
• Cell temperature: 299 ± 2 K
• Ambient diffraction temperature: 273 ± 2 K
• Number of distinct elements: 5
• Space group number: 96
• Hermann-Mauguin space group symbol: P 43 21 2
• Hall space group symbol: P 4nw 2abw
• Residual factor for all reflections: 0.0589
• Residual factor for significantly intense reflections: 0.0507
• Weighted residual factors for significantly intense reflections: 0.1017
• Weighted residual factors for all reflections included in the refinement: 0.1051
• Goodness-of-fit parameter for all reflections included in the refinement: 1.093
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes