Information card for entry 4512057

Structure parameters

• Formula: C16 H22 O6
• Calculated formula: C16 H22 O6
• SMILES: O1[C@@H]([C@H](O)[C@H]2OC(O[C@@H]12)(C)C)COCc1ccc(OC)cc1
• Title of publication: Selective Catalytic Synthesis of Unsymmetrical Ethers from the Dehydrative Etherification of Two Different Alcohols
• Authors of publication: Kim, Junghwa; Lee, Dong-Hwan; Kalutharage, Nishantha; Yi, Chae S.
• Journal of publication: ACS Catalysis
• Year of publication: 2014
• Journal volume: 4
• Journal issue: 11
• Pages of publication: 3881
• a: 9.64383 ± 0.00015 Å
• b: 5.51183 ± 0.00007 Å
• c: 14.44803 ± 0.00018 Å
• α: 90°
• β: 95.6537 ± 0.0013°
• γ: 90°
• Cell volume: 764.251 ± 0.018 ų
• Cell temperature: 100 ± 0.1 K
• Ambient diffraction temperature: 100 ± 0.1 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: 0.0274
• Residual factor for significantly intense reflections: 0.0271
• Weighted residual factors for significantly intense reflections: 0.0703
• Weighted residual factors for all reflections included in the refinement: 0.0705
• Goodness-of-fit parameter for all reflections included in the refinement: 1.065
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No