Information card for entry 4036211

Structure parameters

• Common name: acetal, structure 15
• Chemical name: (3aS,3bR,7aS,8aR)-7a-[(4R)-2,2-Dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyltetrahydro -3bH-[1,3]dioxolo[4,5]furo[3,2-d][1,3]dioxin-3b-ol
• Formula: C14 H22 O8
• Calculated formula: C14 H22 O8
• SMILES: O1C(O[C@H]2O[C@]3([C@@](OCOC3)(O)[C@@H]12)[C@@H]1OC(OC1)(C)C)(C)C
• Title of publication: Modular Synthesis of Constrained Ethyl (cEt) Purine and Pyrimidine Nucleosides.
• Authors of publication: Blade, Helen; Bradley, Derek; Diorazio, Louis; Evans, Timothy; Hayter, Barry R.; Howell, Gareth P.
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2015
• Journal volume: 80
• Journal issue: 10
• Pages of publication: 5337 - 5343
• a: 6.098 ± 0.004 Å
• b: 7.378 ± 0.005 Å
• c: 9.239 ± 0.005 Å
• α: 106.18 ± 0.02°
• β: 100.896 ± 0.019°
• γ: 96.42 ± 0.02°
• Cell volume: 386 ± 0.4 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 2 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: 0.0848
• Residual factor for significantly intense reflections: 0.0607
• Weighted residual factors for significantly intense reflections: 0.1485
• Weighted residual factors for all reflections included in the refinement: 0.1668
• Goodness-of-fit parameter for all reflections included in the refinement: 0.971
• Diffraction radiation wavelength: 0.71073 Å
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No