Information card for entry 2103488

Structure parameters

• Chemical name: β-cyclodextrin mefenamic acid inclusion complex
• Formula: C55.5 H13.5 N0.9 O36.8
• Calculated formula: C55.5 H13.5 N0.9 O36.8
• SMILES: OC(=O)c1ccccc1Nc1cccc(c1C)C.OC[C@@H]1O[C@@H]2O[C@@H]3[C@@H](CO)O[C@@H]([C@@H]([C@H]3O)O)O[C@@H]3[C@@H](CO)O[C@@H]([C@@H]([C@H]3O)O)O[C@@H]3[C@@H](CO)O[C@H]([C@@H]([C@H]3O)O)O[C@@H]3[C@H](O[C@H](O[C@@H]4[C@H](O[C@H](O[C@@H]5[C@H](O[C@H](O[C@H]1[C@@H]([C@H]2O)O)[C@H](O)[C@H]5O)CO)[C@H](O)[C@H]4O)CO)[C@H](O)[C@H]3O)CO
• Title of publication: Crystal structure of the inclusion complex of β-cyclodextrin with mefenamic acid from high-resolution synchrotron powder-diffraction data in combination with molecular-mechanics calculations
• Authors of publication: Pop, Mihaela M.; Goubitz, Kees; Borodi, Gheorghe; Bogdan, Mircea; De Ridder, Dirk J. A.; Peschar, Rene; Schenk, Henk
• Journal of publication: Acta Crystallographica Section B
• Year of publication: 2002
• Journal volume: 58
• Journal issue: 6
• Pages of publication: 1036 - 1043
• a: 15.4797 ± 0.0009 Å
• b: 25.5892 ± 0.0015 Å
• c: 9.2973 ± 0.0005 Å
• α: 90°
• β: 98.976 ± 0.007°
• γ: 90°
• Cell volume: 3637.7 ± 0.4 ų
• Cell temperature: 295 K
• Ambient diffraction temperature: 295 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
• Goodness-of-fit parameter for all reflections: 6.08
• Diffraction radiation wavelength: 0.800807 Å
• Diffraction radiation type: synchrotron
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No