Information card for entry 7109047

Structure parameters

• Formula: C15 H15 F3 O3
• Calculated formula: C15 H15 F3 O3
• SMILES: FC(F)(F)[C@]1(O/C(=C/C(=O)OCC)[C@@H]1C)c1ccccc1.FC(F)(F)[C@@]1(O/C(=C/C(=O)OCC)[C@H]1C)c1ccccc1
• Title of publication: Synthesis of highly substituted oxetanes via [2+2] cycloaddition reactions of allenoates catalyzed by a guanidine Lewis base
• Authors of publication: Philipp Selig; Aleksej Turockin; William Raven
• Journal of publication: Chem.Commun.
• Year of publication: 2013
• Journal volume: 49
• Pages of publication: 2930
• a: 9.8832 ± 0.0011 Å
• b: 7.3687 ± 0.0008 Å
• c: 19.706 ± 0.002 Å
• α: 90°
• β: 100.199 ± 0.002°
• γ: 90°
• Cell volume: 1412.4 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• 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: 0.0431
• Residual factor for significantly intense reflections: 0.036
• Weighted residual factors for significantly intense reflections: 0.0841
• Weighted residual factors for all reflections included in the refinement: 0.0888
• Goodness-of-fit parameter for all reflections included in the refinement: 1.032
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No