Information card for entry 2208206

Structure parameters

• Chemical name: (19R)-5,19-Bis(acetyloxy)-10,13-dideoxy-10-oxo-5β-enmein
• Formula: C24 H28 O9
• Calculated formula: C24 H28 O9
• SMILES: O=C1O[C@@H]2[C@]3([C@@H]4[C@H](OC(=O)C)C[C@H]5C(=C)C(=O)[C@@]14[C@@H]5OC(=O)C)COC(=O)[C@@H]3C(CC2)(C)C
• Title of publication: (19<i>R</i>)-5,19-Bis(acetyloxy)-10,13-dideoxy-10-oxo-5β-enmein
• Authors of publication: Shi, Hao; Hu, Wei-Xiao
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 2
• Pages of publication: o614 - o616
• a: 13.4851 ± 0.0013 Å
• b: 12.7578 ± 0.0012 Å
• c: 13.6537 ± 0.0013 Å
• α: 90°
• β: 104.796 ± 0.002°
• γ: 90°
• Cell volume: 2271.1 ± 0.4 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: 0.0547
• Residual factor for significantly intense reflections: 0.0435
• Weighted residual factors for significantly intense reflections: 0.0986
• Weighted residual factors for all reflections included in the refinement: 0.1028
• Goodness-of-fit parameter for all reflections included in the refinement: 0.932
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes