Information card for entry 2229706

Structure parameters

• Chemical name: 4a-Hydroxy-3,3,6,6-tetramethyl-9-[6-(3,3,6,6-tetramethyl-1,8-dioxo- 2,3,4,5,6,7,8,9-octahydro-1<i>H</i>-xanthen-9-yl)pyridin-2-yl]- 2,3,4,4a,5,6,7,8,9,9a-decahydro-1<i>H</i>-xanthene-1,8-dione ethanol hemisolvate hemihydrate
• Formula: C40 H51 N O8
• Calculated formula: C40 H51 N O8
• Title of publication: 4a-Hydroxy-3,3,6,6-tetramethyl-9-[6-(3,3,6,6-tetramethyl-1,8-dioxo-2,3,4,5,6,7,8,9-octahydro-1<i>H</i>-xanthen-9-yl)pyridin-2-yl]-2,3,4,4a,5,6,7,8,9,9a-decahydro-1<i>H</i>-xanthene-1,8-dione ethanol hemisolvate hemihydrate
• Authors of publication: Mohamed, Shaaban K.; Abdelhamid, Antar A.; Khalilov, Ali N.; Gurbanov, Atash V.; Ng, Seik Weng
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 4
• Pages of publication: o850 - o851
• a: 14.9739 ± 0.0005 Å
• b: 16.3416 ± 0.0004 Å
• c: 15.3412 ± 0.0004 Å
• α: 90°
• β: 101.113 ± 0.003°
• γ: 90°
• Cell volume: 3683.56 ± 0.18 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.1186
• Residual factor for significantly intense reflections: 0.0786
• Weighted residual factors for significantly intense reflections: 0.2089
• Weighted residual factors for all reflections included in the refinement: 0.2466
• Goodness-of-fit parameter for all reflections included in the refinement: 0.994
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes