Information card for entry 7243486

Structure parameters

• Common name: permethylated alpha-cyclodextrin valproic acid hydrate
• Chemical name: hexakis-(2,3,6-tri-O-methyl)-cyclomaltohexaose 2-propylpentanoic acid clathrate hydrate
• Formula: C62 H114.4 O33.2
• Calculated formula: C62 H112 O32.5
• Title of publication: Cyclodextrin complexes of the anticonvulsant agent valproic acid
• Authors of publication: Vicatos, A. I.; Caira, M. R.
• Journal of publication: CrystEngComm
• Year of publication: 2021
• Journal volume: 23
• Journal issue: 37
• Pages of publication: 6582 - 6590
• a: 15.337 ± 0.003 Å
• b: 20.728 ± 0.004 Å
• c: 23.104 ± 0.005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 7345 ± 3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 3
• 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: 0.1342
• Residual factor for significantly intense reflections: 0.0676
• Weighted residual factors for significantly intense reflections: 0.1482
• Weighted residual factors for all reflections included in the refinement: 0.1761
• Goodness-of-fit parameter for all reflections included in the refinement: 1.016
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No