Information card for entry 4036212

Structure parameters

• Common name: epoxide; Structure 10
• Chemical name: (3aR,5S,6S,6aR)-6-benzyloxy-5- (benzyloxymethyl)-2,2-dimethyl-5-[(2R)-oxiran-2-yl]-6,6a-dihydro-3aH-furo[2,3 -d][1,3]dioxole
• Formula: C24 H28 O6
• Calculated formula: C24 H28 O6
• SMILES: CC1(C)O[C@@H]2[C@@H]([C@@H]([C@@]([C@H]3CO3)(COCc3ccccc3)O2)OCc2ccccc2)O1
• 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: 10.6029 ± 0.0015 Å
• b: 8.4121 ± 0.0011 Å
• c: 13.0245 ± 0.0017 Å
• α: 90°
• β: 109.451 ± 0.005°
• γ: 90°
• Cell volume: 1095.4 ± 0.3 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 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: 0.0516
• Residual factor for significantly intense reflections: 0.0379
• Weighted residual factors for significantly intense reflections: 0.1003
• Weighted residual factors for all reflections included in the refinement: 0.1165
• Goodness-of-fit parameter for all reflections included in the refinement: 1.125
• Diffraction radiation wavelength: 0.71073 Å
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No