Information card for entry 4121913

Structure parameters

• Formula: C18 H18 O3
• Calculated formula: C18 H18 O3
• SMILES: [C@@H]1(OCCc2c1cccc2)O[C@@H]1c2c(CCO1)cccc2.[C@H]1(OCCc2c1cccc2)O[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: 15.852 ± 0.003 Å
• b: 4.277 ± 0.0008 Å
• c: 21.043 ± 0.004 Å
• α: 90°
• β: 103.334 ± 0.005°
• γ: 90°
• Cell volume: 1388.2 ± 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: I 1 2/a 1
• Hall space group symbol: -I 2ya
• Residual factor for all reflections: 0.0389
• Residual factor for significantly intense reflections: 0.0359
• Weighted residual factors for significantly intense reflections: 0.0911
• Weighted residual factors for all reflections included in the refinement: 0.0937
• Goodness-of-fit parameter for all reflections included in the refinement: 1.059
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No