Information card for entry 2015263

Structure parameters

• Chemical name: (-)-(5S,8S,9R,10S,13R,14R)-15-Acetoxy-15,16-dideoxy-16,17-epoxyspongian-16-one
• Formula: C22 H34 O4
• Calculated formula: C22 H34 O4
• SMILES: C1CCC([C@@H]2CC[C@]34[C@@H]([C@@]12C)CC[C@H]([C@H]3COC(=O)C)C(=O)OC4)(C)C
• Title of publication: (‒)-(5<i>S</i>,8<i>S</i>,9<i>R</i>,10<i>S</i>,13<i>R</i>,14<i>R</i>)-15,16-Dideoxy-16,17-epoxy-16-oxospongian-15-yl acetate
• Authors of publication: Blake, Alexander J.; González, Miguel A.; Gil-Gimeno, Maria J.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 4
• Pages of publication: o208 - o210
• a: 13.377 ± 0.002 Å
• b: 6.0824 ± 0.0008 Å
• c: 23.834 ± 0.003 Å
• α: 90°
• β: 94.235 ± 0.002°
• γ: 90°
• Cell volume: 1933.9 ± 0.5 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 3
• Space group number: 5
• Hermann-Mauguin space group symbol: C 1 2 1
• Hall space group symbol: C 2y
• Residual factor for all reflections: 0.0516
• Residual factor for significantly intense reflections: 0.0487
• Weighted residual factors for significantly intense reflections: 0.13
• Weighted residual factors for all reflections included in the refinement: 0.133
• Goodness-of-fit parameter for all reflections included in the refinement: 0.92
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No