Information card for entry 2203937

Structure parameters

• Chemical name: (E)-(20S,25S)-20,23-Diacetyl-5β-furost-22-ene-3β,26-diyl diacetate
• Formula: C35 H52 O7
• Calculated formula: C35 H52 O7
• SMILES: C1C[C@H](OC(=O)C)C[C@H]2CC[C@@H]3[C@@H]([C@@]12C)CC[C@]1([C@H]3C[C@H]2[C@@H]1[C@](C)(C(=O)C)C(=C(C(=O)C)\C[C@@H](COC(=O)C)C)\O2)C
• Title of publication: (<i>E</i>)-(20<i>S</i>,25<i>S</i>)-20,23-Diacetyl-5β-furost-22-ene-3β,26-diyl diacetate
• Authors of publication: Meza-Reyes, Socorro; Montiel-Smith, Sara; Sandoval-Ramírez, Jesús; Bernès, Sylvain; Hernández-Linares, Guadalupe; Santillan, Rosa L.; Rincón, Susana
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2004
• Journal volume: 60
• Journal issue: 7
• Pages of publication: o1137 - o1139
• a: 7.6789 ± 0.0009 Å
• b: 10.2222 ± 0.0011 Å
• c: 11.3519 ± 0.0013 Å
• α: 102.368 ± 0.009°
• β: 103.812 ± 0.01°
• γ: 101.113 ± 0.009°
• Cell volume: 816.81 ± 0.17 ų
• Cell temperature: 296 ± 1 K
• Ambient diffraction temperature: 296 ± 1 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: 0.0444
• Residual factor for significantly intense reflections: 0.0409
• Weighted residual factors for significantly intense reflections: 0.1116
• Weighted residual factors for all reflections included in the refinement: 0.1158
• Goodness-of-fit parameter for all reflections included in the refinement: 0.966
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes