Information card for entry 4021450

Structure parameters

• Formula: C62 H127 N2 O53.5
• Calculated formula: C62 H94 N2 O53.5
• SMILES: O1[C@H]2O[C@@H]([C@@H](O[C@H]3O[C@@H]([C@@H](O[C@H]4O[C@@H]([C@@H](O[C@H]5O[C@@H]([C@@H](O[C@H]6O[C@@H]([C@@H](O[C@H]7O[C@@H]([C@@H](O[C@H]8O[C@@H]([C@@H]1[C@H](O)[C@H]8O)CO)[C@H](O)[C@H]7O)CO)[C@H](O)[C@H]6O)CO)[C@H](O)[C@H]5O)CO)[C@H](O)[C@H]4O)CO)[C@H](O)[C@H]3O)CO)[C@H](O)[C@H]2O)CO.n1ccc(c2c1ccc(OC)c2)[C@@H](O)[C@H]1N2CC[C@@H](C1)[C@H](C2)C=C.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O
• Title of publication: Encapsulation of Quinine by β-Cyclodextrin: Excellent Model for Mimicking Enzyme-Substrate Interactions
• Authors of publication: Zhi Fan; Chun-Hua Diao; Hai-Bin Song; Zuo-Liang Jing; Ming Yu; Xin Chen; Min-Jie Guo
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2006
• Journal volume: 71
• Pages of publication: 1244 - 1246
• a: 10.601 ± 0.004 Å
• b: 26.402 ± 0.009 Å
• c: 15.586 ± 0.006 Å
• α: 90°
• β: 93.145 ± 0.006°
• γ: 90°
• Cell volume: 4356 ± 3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.116
• Residual factor for significantly intense reflections: 0.0715
• Weighted residual factors for significantly intense reflections: 0.1745
• Weighted residual factors for all reflections included in the refinement: 0.2075
• Goodness-of-fit parameter for all reflections included in the refinement: 1.116
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No