Information card for entry 2013225

Structure parameters

• Chemical name: 3β-o-(L-thevetoyl)-14β-hydroxy-5β-card-20(22)-enolide methanol solvate monohydrate
• Formula: C61 H98 O18
• Calculated formula: C61 H98 O18
• SMILES: O1CC(=CC1=O)[C@@H]1[C@]2(CC[C@H]3[C@@H](CC[C@@H]4C[C@@H](O[C@@H]5O[C@H]([C@H](O)[C@@H](OC)[C@@H]5O)C)CC[C@]34C)[C@@]2(O)CC1)C.CO.O
• Title of publication: Bis[14β-hydroxy-3β-<i>O</i>-(<small>L</small>-thevetosyl)-5β-card-20(22)-enolide] methanol solvate monohydrate and 3β-<i>O</i>-(<small>L</small>-2'-<i>o</i>-acetylthevetosyl)-14β-hydroxy-5β-card-20(22)-enolide
• Authors of publication: Suchada Chantrapromma; Anwar Usman; Hoong-Kun Fun; Surat Laphookhieo; Chatchanok Karalai; Yanisa Rat-a-pa; Kan Chantrapromma
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2003
• Journal volume: 59
• Journal issue: 2
• Pages of publication: o68 - o70
• a: 10.4353 ± 0.0005 Å
• b: 10.4491 ± 0.0005 Å
• c: 14.876 ± 0.0007 Å
• α: 92.412 ± 0.001°
• β: 101.471 ± 0.001°
• γ: 109.599 ± 0.001°
• Cell volume: 1487.14 ± 0.12 ų
• Cell temperature: 213 ± 2 K
• Ambient diffraction temperature: 213 ± 2 K
• Number of distinct elements: 3
• Space group number: 1
• Hermann-Mauguin space group symbol: P 1
• Hall space group symbol: P 1
• Residual factor for all reflections: 0.0874
• Residual factor for significantly intense reflections: 0.0657
• Weighted residual factors for significantly intense reflections: 0.1683
• Weighted residual factors for all reflections included in the refinement: 0.1823
• Goodness-of-fit parameter for all reflections included in the refinement: 0.971
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes