Information card for entry 2009763

Structure parameters

• Formula: C29 H43 O11
• Calculated formula: C29 H39.5 O10.75
• Title of publication: [2α(2<i>S</i>,3<i>S</i>,4<i>R</i>,6<i>R</i>),3β,5α]-14-Hydroxy-19-oxo-3,2-[(tetrahydro-3,4-dihydroxy-6-methyl-2<i>H</i>-pyran-2,3-diyl)bis(oxy)]card-20(22)-enolide dihydrate (calactin), C~29~H~39~O~9~.2H~2~O, a cardenolide from <i>Asclepias linaria</i>
• Authors of publication: Hernández-Quiroz, T.; Soriano-García, M.; Rodríguez-Romero, A.; Valencia, C.; Hernández, L.; Aguirre-García, F.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1994
• Journal volume: 50
• Journal issue: 6
• Pages of publication: 935 - 938
• a: 29.868 ± 0.007 Å
• b: 12.567 ± 0.004 Å
• c: 14.705 ± 0.005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 5520 ± 3 ų
• Cell temperature: 293 K
• Number of distinct elements: 3
• Hermann-Mauguin space group symbol: P 21 21 2
• Hall space group symbol: P 2 2ab
• Residual factor for significantly intense reflections: 0.064
• Weighted residual factors for significantly intense reflections: 0.081
• Goodness-of-fit parameter for significantly intense reflections: 1.21
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No