Information card for entry 7216990

Structure parameters

• Common name: 6-deoxy-6-(1-propylamino)-beta-cyclodextrin
• Chemical name: 6-deoxy-6-(1-propylamino)cyclomaltoheptaose
• Formula: C45 H97 N O44
• Calculated formula: C45 H52 N O44.62
• Title of publication: Crystal structures of 6-deoxy-6-monosubstituted β-cyclodextrins. Substituent-regulated one-dimensional arrays of macrocycles†
• Authors of publication: Harata, Kazuaki; Takenaka, Yasushi; Yoshida, Noboru
• Journal of publication: Journal of the Chemical Society, Perkin Transactions 2
• Year of publication: 2001
• Journal issue: 9
• Pages of publication: 1667
• a: 14.414 ± 0.001 Å
• b: 19.377 ± 0.002 Å
• c: 26.997 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 7540.3 ± 1.1 ų
• Cell temperature: 293 K
• Ambient diffraction temperature: 293 K
• Number of distinct elements: 4
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.1139
• Residual factor for significantly intense reflections: 0.0948
• Weighted residual factors for significantly intense reflections: 0.2387
• Weighted residual factors for all reflections included in the refinement: 0.2593
• Goodness-of-fit parameter for all reflections included in the refinement: 1.072
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No