Information card for entry 4121911

Structure parameters

• Formula: C36 H36 O8
• Calculated formula: C36 H36 O8
• SMILES: O1[C@H](c2c(CC1)cccc2)OO[C@H]1c2c(CCO1)cccc2.O1[C@@H](c2c(CC1)cccc2)OO[C@@H]1c2c(CCO1)cccc2
• Title of publication: Dehydrogenative α-Oxygenation of Ethers with an Iron Catalyst.
• Authors of publication: Gonzalez-de-Castro, Angela; Robertson, Craig M.; Xiao, Jianliang
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2014
• Journal volume: 136
• Journal issue: 23
• Pages of publication: 8350 - 8360
• a: 14.926 ± 0.003 Å
• b: 12.592 ± 0.003 Å
• c: 7.6268 ± 0.0016 Å
• α: 90°
• β: 90.73 ± 0.006°
• γ: 90°
• Cell volume: 1433.3 ± 0.5 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 3
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0446
• Residual factor for significantly intense reflections: 0.0373
• Weighted residual factors for significantly intense reflections: 0.089
• Weighted residual factors for all reflections included in the refinement: 0.095
• Goodness-of-fit parameter for all reflections included in the refinement: 1.033
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No