Information card for entry 4034803

Structure parameters

• Formula: C14 H18 O2
• Calculated formula: C14 H18 O2
• SMILES: O[C@@H]1[C@@H](c2ccccc2)[C@H](C=C[C@H]1CO)C
• Title of publication: Quinine-Promoted, Enantioselective Boron-Tethered Diels-Alder Reaction by Anomeric Control of Transition-State Conformation.
• Authors of publication: Scholl, Katie; Dillashaw, John; Timpy, Evan; Lam, Yu-Hong; DeRatt, Lindsey; Benton, Tyler R.; Powell, Jacqueline P.; Houk, K. N.; Morgan, Jeremy B.
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2018
• Journal volume: 83
• Journal issue: 10
• Pages of publication: 5756 - 5765
• a: 13.5592 ± 0.0003 Å
• b: 13.5592 ± 0.0003 Å
• c: 5.6888 ± 0.0002 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 905.77 ± 0.04 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 3
• Space group number: 144
• Hermann-Mauguin space group symbol: P 31
• Hall space group symbol: P 31
• Residual factor for all reflections: 0.028
• Residual factor for significantly intense reflections: 0.0279
• Weighted residual factors for significantly intense reflections: 0.0727
• Weighted residual factors for all reflections included in the refinement: 0.0728
• Goodness-of-fit parameter for all reflections included in the refinement: 1.07
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No