Information card for entry 4115715

Structure parameters

• Common name: N-acetyl-p-methoxy-L-phe methyl ester/Beta-CD
• Formula: C110 H218 N2 O100
• Calculated formula: C110 H98 N2 O100.55
• Title of publication: Molecular Recognition in Cyclodextrin Complexes of Amino Acid Derivatives. 2.1 A New Perturbation: The Room-Temperature Crystallographic Structure Determination for the N-Acetyl-p-methoxy-l-phenylalanine Methyl Ester/β-Cyclodextrin Complex
• Authors of publication: Joanna L. Clark; Billy R. Booth; John J. Stezowski
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2001
• Journal volume: 123
• Pages of publication: 9889 - 9895
• a: 18.31 ± 0.06 Å
• b: 15.51 ± 0.06 Å
• c: 15.31 ± 0.06 Å
• α: 102.78 ± 0.06°
• β: 112.66 ± 0.06°
• γ: 99.47 ± 0.06°
• Cell volume: 3759 ± 2 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: 0.1053
• Residual factor for significantly intense reflections: 0.0827
• Weighted residual factors for significantly intense reflections: 0.2119
• Weighted residual factors for all reflections included in the refinement: 0.2253
• Goodness-of-fit parameter for all reflections included in the refinement: 1.018
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No