Information card for entry 2020414

Structure parameters

• Chemical name: (4<i>R</i>,5<i>R</i>)-4,5-Bis(hydroxydiphenylmethyl)-2,2-dimethyl-1,3-dioxolane‒4,4a,5,6,7,8-hexahydronaphthalen-2(3<i>H</i>)-one‒4a-(hydroperoxymethyl)-4,4a,5,6,7,8-hexahydronaphthalen-2(3<i>H</i>)-one (1/0.85/0.15)
• Formula: C41 H44 O5.3
• Calculated formula: C41 H44 O5.298
• Title of publication: <i>Ab initio</i> X-ray structural characterization of an inclusion compound with a compositionally disordered chiral guest: no prior knowledge of the crystal composition
• Authors of publication: Guzei, Ilia A.; Miles, Kelsey C.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2016
• Journal volume: 72
• Journal issue: 3
• Pages of publication: 179 - 183
• a: 9.5183 ± 0.0005 Å
• b: 9.595 ± 0.0007 Å
• c: 36.207 ± 0.004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3306.7 ± 0.5 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 99.95 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: 0.0354
• Residual factor for significantly intense reflections: 0.0346
• Weighted residual factors for significantly intense reflections: 0.0871
• Weighted residual factors for all reflections included in the refinement: 0.0877
• Goodness-of-fit parameter for all reflections included in the refinement: 1.049
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes