Information card for entry 2202449

Structure parameters

• Formula: C33 H50 O6
• Calculated formula: C33 H50 O6
• SMILES: C[C@@H](C/C(=C1\O[C@@H]2[C@H]([C@@H]1C)[C@@]1([C@@H](C2)[C@@H]2CC[C@H]3[C@]([C@H]2CC1)(C)CC[C@@H](C3)OC(C)=O)C)C(=O)C)COC(=O)C
• Title of publication: Solving the problem of the configuration of the double bond at C22 in (25<i>S</i>)-23-acetyl-5β-furost-22-ene-3β,26-diyl diacetate
• Authors of publication: Sandoval-Ramírez, Jesús; Meza-Reyes, Socorro; Montiel-Smith, Sara; Bernès, Sylvain; Hernández-Linares, Guadalupe; Viñas Bravo, Omar
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2003
• Journal volume: 59
• Journal issue: 11
• Pages of publication: o1817 - o1819
• a: 12.9463 ± 0.0014 Å
• b: 7.3819 ± 0.001 Å
• c: 16.8664 ± 0.0017 Å
• α: 90°
• β: 98.562 ± 0.006°
• γ: 90°
• Cell volume: 1593.9 ± 0.3 ų
• Cell temperature: 300 ± 1 K
• Ambient diffraction temperature: 300 ± 1 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: 0.0539
• Residual factor for significantly intense reflections: 0.0451
• Weighted residual factors for significantly intense reflections: 0.1259
• Weighted residual factors for all reflections included in the refinement: 0.1327
• Goodness-of-fit parameter for all reflections included in the refinement: 1.045
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes