Information card for entry 1516735

Structure parameters

• Common name: N-acetyl-L-phe-methylester/Beta-Cyclodextrin
• Formula: C108 H170 N2 O97
• Calculated formula: C106.2 H96 N1.85 O94.12
• 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: 18.025 ± 0.004 Å
• b: 15.364 ± 0.003 Å
• c: 15.541 ± 0.003 Å
• α: 103.83 ± 0.03°
• β: 113.06 ± 0.03°
• γ: 98.61 ± 0.03°
• Cell volume: 3699.8 ± 1.9 ų
• Cell temperature: 265 ± 2 K
• Ambient diffraction temperature: 265 ± 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: 0.1031
• Residual factor for significantly intense reflections: 0.0991
• Weighted residual factors for significantly intense reflections: 0.2473
• Weighted residual factors for all reflections included in the refinement: 0.2524
• Goodness-of-fit parameter for all reflections included in the refinement: 1.19
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No