Information card for entry 1508399

Structure parameters

• Common name: beta-cyclodextrin Aegelinol clathrate hydrate
• Chemical name: cyclomaltoheptaose pyranocoumarin clathrate hydrate
• Formula: C56 H102.5 O50.75
• Calculated formula: C56 H102.5 O50.75
• Title of publication: Determination of the Absolute Configuration of Aegelinol by Crystallization of Its Inclusion Complex with beta-Cyclodextrin
• Authors of publication: Elasaad, Kossay; Alkhatib, Racha; Hennebelle, Thierry; Norberg, Bernadette; Wouters, Johan
• Journal of publication: Crystals
• Year of publication: 2012
• Journal volume: 2
• Journal issue: 4
• Pages of publication: 1441 - 1454
• a: 15.4039 ± 0.0012 Å
• b: 15.2813 ± 0.0012 Å
• c: 17.8904 ± 0.0014 Å
• α: 99.662 ± 0.001°
• β: 113.423 ± 0.001°
• γ: 102.481 ± 0.001°
• Cell volume: 3618.4 ± 0.5 ų
• Cell temperature: 149.8 ± 0.5 K
• Ambient diffraction temperature: 149.8 ± 0.5 K
• Number of distinct elements: 3
• Space group number: 1
• Hermann-Mauguin space group symbol: P 1
• Hall space group symbol: P 1
• Residual factor for all reflections: 0.071
• Residual factor for significantly intense reflections: 0.0657
• Weighted residual factors for significantly intense reflections: 0.19
• Weighted residual factors for all reflections included in the refinement: 0.1966
• Goodness-of-fit parameter for all reflections included in the refinement: 1.054
• Diffraction radiation wavelength: 1.54179 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No