Information card for entry 2227677

Structure parameters

• Common name: AB-Synthon
• Chemical name: (1<i>S</i>,2<i>S</i>,6<i>S</i>,9<i>S</i>)-\ 6-Methyl-5-oxobicyclo[4.4.0]decane-2,9-diyl diacetate
• Formula: C15 H22 O5
• Calculated formula: C15 H22 O5
• SMILES: CC(=O)O[C@H]1CC[C@]2([C@H](C1)[C@H](CCC2=O)OC(=O)C)C
• Title of publication: (1<i>S</i>,2<i>S</i>,6<i>S</i>,9<i>S</i>)-6-Methyl-5-oxobicyclo[4.4.0]decane-2,9-diyl diacetate
• Authors of publication: Aav, Riina; Lippur, Kristin; Lopp, Margus; Werner, Franz
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2010
• Journal volume: 66
• Journal issue: 10
• Pages of publication: o2584
• a: 22.885 ± 0.005 Å
• b: 9.34 ± 0.002 Å
• c: 7.225 ± 0.0013 Å
• α: 90°
• β: 101.28 ± 0.006°
• γ: 90°
• Cell volume: 1514.5 ± 0.5 ų
• Cell temperature: 300 ± 2 K
• Ambient diffraction temperature: 300 ± 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: 0.0439
• Residual factor for significantly intense reflections: 0.0374
• Weighted residual factors for significantly intense reflections: 0.094
• Weighted residual factors for all reflections included in the refinement: 0.0991
• 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