Information card for entry 7109048

Structure parameters

• Formula: C13 H13 F3 O3 S
• Calculated formula: C13 H13 F3 O3 S
• SMILES: s1cccc1[C@@]1(O/C(=C/C(=O)OCC)[C@@H]1C)C(F)(F)F.s1cccc1[C@]1(O/C(=C/C(=O)OCC)[C@H]1C)C(F)(F)F
• 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: 12.4906 ± 0.0015 Å
• b: 12.063 ± 0.0014 Å
• c: 9.5353 ± 0.0012 Å
• α: 90°
• β: 103.731 ± 0.002°
• γ: 90°
• Cell volume: 1395.7 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 9
• Hermann-Mauguin space group symbol: C 1 c 1
• Hall space group symbol: C -2yc
• Residual factor for all reflections: 0.0488
• Residual factor for significantly intense reflections: 0.0433
• Weighted residual factors for significantly intense reflections: 0.1029
• Weighted residual factors for all reflections included in the refinement: 0.1088
• Goodness-of-fit parameter for all reflections included in the refinement: 1.093
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No