Information card for entry 7111404

Structure parameters

• Common name: heptakis(2,3,6-tri-O-methyl)-beta-cyclodextrin
• Chemical name: heptakis(2,3,6-tri-O-methyl)-beta-cyclodextrin
• Formula: C63 H112 O35
• Calculated formula: C63 H112 O35
• SMILES: O([C@H]1[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](O2)[C@H](OC)[C@H]8OC)COC)[C@H](OC)[C@H]7OC)COC)[C@H](OC)[C@H]6OC)COC)[C@H](OC)[C@H]5OC)COC)[C@H](OC)[C@H]4OC)COC)[C@H](OC)[C@H]3OC)COC)[C@@H]1OC)COC)C
• Title of publication: New crystalline forms of permethylated ?-cyclodextrin
• Authors of publication: Caira, Mino R.; Bourne, Susan A.; Mhlongo, Welcome T.; Dean, Pamela M.
• Journal of publication: Chemical Communications
• Year of publication: 2004
• Journal issue: 19
• Pages of publication: 2216 - 2217
• a: 15.9509 ± 0.0001 Å
• b: 16.5772 ± 0.0001 Å
• c: 28.9413 ± 0.0002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 7652.69 ± 0.09 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 3
• 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: 0.0609
• Residual factor for significantly intense reflections: 0.0531
• Weighted residual factors for significantly intense reflections: 0.1269
• Weighted residual factors for all reflections included in the refinement: 0.1304
• Goodness-of-fit parameter for all reflections included in the refinement: 1.107
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No