Information card for entry 4115713

Structure parameters

• Common name: N-acetyl-L-phe methyl ester/Beta-Cyclodextrin
• Formula: C108 H217 N2 O100
• Calculated formula: C107.388 H96 N1.949 O98.867
• Title of publication: Molecular Recognition in Cyclodextrin Complexes of Amino Acid Derivatives. 1. Crystallographic Studies of β-Cyclodextrin Complexes with N-Acetyl-l-phenylalanine Methyl Ester and N-Acetyl-l-phenylalanine Amide Pseudopeptides
• Authors of publication: Joanna L. Clark; John J. Stezowski
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2001
• Journal volume: 123
• Pages of publication: 9880 - 9888
• a: 18.129 ± 0.002 Å
• b: 15.411 ± 0.002 Å
• c: 15.585 ± 0.002 Å
• α: 103.97 ± 0.01°
• β: 112.89 ± 0.01°
• γ: 98.79 ± 0.01°
• Cell volume: 3741.5 ± 0.9 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.0916
• Residual factor for significantly intense reflections: 0.0791
• Weighted residual factors for significantly intense reflections: 0.2145
• Weighted residual factors for all reflections included in the refinement: 0.237
• Goodness-of-fit parameter for all reflections included in the refinement: 1.041
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No