Information card for entry 1516739

Structure parameters

• Common name: N-acetyl-L-phe-methylester/Beta-Cyclodextrin
• Formula: C108 H154 N2 O101
• Calculated formula: C104 H103 N1.75 O100.336
• Title of publication: Molecular recognition in cyclodextrin complexes of amino acid derivatives: the effects of kinetic energy on the molecular recognition of a pseudopeptide in a nonconstraining host environment as revealed by a temperature-dependent crystallographic study.
• Authors of publication: Clark, Joanna L.; Peinado, Jessica; Stezowski, John J.; Vold, Robert L.; Huang, Yuanyuan; Hoatson, Gina L.
• Journal of publication: The journal of physical chemistry. B
• Year of publication: 2006
• Journal volume: 110
• Journal issue: 51
• Pages of publication: 26375 - 26387
• a: 17.78 ± 0.06 Å
• b: 15.31 ± 0.06 Å
• c: 15.35 ± 0.06 Å
• α: 102.76 ± 0.06°
• β: 113.31 ± 0.06°
• γ: 99.24 ± 0.06°
• Cell volume: 3596 ± 2 ų
• Cell temperature: 20 ± 2 K
• Ambient diffraction temperature: 20 ± 2 K
• Number of distinct elements: 4
• Space group number: 1
• Hermann-Mauguin space group symbol: P 1
• Hall space group symbol: P 1
• Residual factor for all reflections: 0.0934
• Residual factor for significantly intense reflections: 0.0859
• Weighted residual factors for significantly intense reflections: 0.2206
• Weighted residual factors for all reflections included in the refinement: 0.2304
• Goodness-of-fit parameter for all reflections included in the refinement: 1.035
• Diffraction radiation wavelength: 0.5608 Å
• Diffraction radiation type: AgKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No