Information card for entry 4036965

Structure parameters

• Formula: C12 H16 O3
• Calculated formula: C12 H16 O3
• SMILES: O[C@]([C@@H]1OCCOC1)(c1ccccc1)C.O[C@@]([C@H]1OCCOC1)(c1ccccc1)C
• Title of publication: Combined Photoredox and Lewis Acid Catalyzed α-Hydroxyalkylation of Cyclic Ethers with Aromatic Ketones.
• Authors of publication: Reckenthäler, Melissa; Neudörfl, Jörg-M; Zorlu, Elif; Griesbeck, Axel G.
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2016
• Journal volume: 81
• Journal issue: 16
• Pages of publication: 7211 - 7216
• a: 12.1871 ± 0.0004 Å
• b: 8.1671 ± 0.0003 Å
• c: 11.3491 ± 0.0004 Å
• α: 90°
• β: 100.172 ± 0.001°
• γ: 90°
• Cell volume: 1111.86 ± 0.07 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 3
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0404
• Residual factor for significantly intense reflections: 0.0387
• Weighted residual factors for significantly intense reflections: 0.1075
• Weighted residual factors for all reflections included in the refinement: 0.1091
• Goodness-of-fit parameter for all reflections included in the refinement: 1.076
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No