Information card for entry 2003789

Structure parameters

• Common name: oleandrin dihydrate
• Chemical name: 16ß-(Acetyloxy)-3ß-[(2,6-dideoxy-3-o-mothyl-L-arabino- hexopyranosyl)oxy]-14-hydroxycard-20-(22)-enolide.dihydrate
• Formula: C32 H52 O11
• Calculated formula: C32 H52 O11
• SMILES: [C@@H]1(C[C@H]2[C@](CC1)(C)[C@H]1[C@H](CC2)[C@]2([C@@](CC1)([C@@H]([C@@H](C2)OC(=O)C)C1=CC(=O)OC1)C)O)O[C@@H]1C[C@H]([C@@H]([C@@H](C)O1)O)OC.O.O
• Title of publication: 16β-(Acetyloxy)-3β-[(2,6-dideoxy-3-<i>O</i>-methyl-<small>L</small>-<i>arabino</i>-hexopyranosyl)oxy]-14-hydroxycard-20(22)-enolide Dihydrate
• Authors of publication: Panneerselvam, K.; Soriano-García, M.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1995
• Journal volume: 51
• Journal issue: 8
• Pages of publication: 1646 - 1648
• a: 9.534 ± 0.004 Å
• b: 14.283 ± 0.004 Å
• c: 24.02 ± 0.005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3270.9 ± 1.8 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.0393
• Residual factor for significantly intense reflections: 0.0383
• Weighted residual factors for all reflections: 0.1044
• Weighted residual factors for significantly intense reflections: 0.1033
• Goodness-of-fit parameter for all reflections: 1.109
• Goodness-of-fit parameter for significantly intense reflections: 1.117
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No