Information card for entry 7243484

Structure parameters

• Common name: Beta-cyclodextrin valproic acid 19.0 hydrate
• Chemical name: '5,10,15,20,25,30,35-heptakis(hydroxymethyl)-2,4,7,9,12,14,17,19,22,24,27,29,32,34-tetradecaoxaoctacyclo[31.2.2.23,6.28,11.213,16.218,21.223,26.228,31]nonatetracontane-36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecol 2-propylpentanoic acid 19.9 hydrate'
• Formula: C100 H210 O93
• Calculated formula: C84 H130 O89.184
• 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: 19.133 ± 0.005 Å
• b: 24.566 ± 0.007 Å
• c: 15.782 ± 0.005 Å
• α: 90°
• β: 108.873 ± 0.006°
• γ: 90°
• Cell volume: 7019 ± 4 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 3
• Space group number: 5
• Hermann-Mauguin space group symbol: C 1 2 1
• Hall space group symbol: C 2y
• Residual factor for all reflections: 0.132
• Residual factor for significantly intense reflections: 0.0997
• Weighted residual factors for significantly intense reflections: 0.2742
• Weighted residual factors for all reflections included in the refinement: 0.3047
• Goodness-of-fit parameter for all reflections included in the refinement: 1.12
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No