Information card for entry 2013226

Structure parameters

• Chemical name: 3β-o-(L-2'-o-acetyl thevetoyl)-14β-hydroxy-5β-card-20(22)-enolide
• Formula: C32 H48 O9
• Calculated formula: C32 H48 O9
• SMILES: O1C(=O)C=C(C1)[C@H]1CC[C@@]2(O)[C@@]1(CC[C@H]1[C@H]2CC[C@H]2[C@@]1(CC[C@H](O[C@@H]1O[C@H]([C@H](O)[C@@H](OC)[C@@H]1OC(=O)C)C)C2)C)C
• 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: 7.3351 ± 0.0003 Å
• b: 21.477 ± 0.0009 Å
• c: 9.9056 ± 0.0004 Å
• α: 90°
• β: 97.007 ± 0.001°
• γ: 90°
• Cell volume: 1548.83 ± 0.11 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 3
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0595
• Residual factor for significantly intense reflections: 0.0454
• Weighted residual factors for significantly intense reflections: 0.1026
• Weighted residual factors for all reflections included in the refinement: 0.1062
• Goodness-of-fit parameter for all reflections included in the refinement: 1.006
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes