Information card for entry 1515758

Structure parameters

• Formula: C18 H16 Cl F O2
• Calculated formula: C18 H16 Cl F O2
• SMILES: Clc1cc([C@]2(O)C(=C(c3ccc(F)cc3)\C)\COC2)ccc1
• Title of publication: Rhodium-catalyzed asymmetric tandem cyclization for efficient and rapid access to underexplored heterocyclic tertiary allylic alcohols containing a tetrasubstituted olefin.
• Authors of publication: Li, Yi; Xu, Ming-Hua
• Journal of publication: Organic letters
• Year of publication: 2014
• Journal volume: 16
• Journal issue: 10
• Pages of publication: 2712 - 2715
• a: 9.877 ± 0.0011 Å
• b: 12.0636 ± 0.0014 Å
• c: 27.244 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3246.2 ± 0.6 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• Space group number: 20
• Hermann-Mauguin space group symbol: C 2 2 21
• Hall space group symbol: C 2c 2
• Residual factor for all reflections: 0.0438
• Residual factor for significantly intense reflections: 0.0373
• Weighted residual factors for significantly intense reflections: 0.0881
• Weighted residual factors for all reflections included in the refinement: 0.0913
• Goodness-of-fit parameter for all reflections included in the refinement: 1.27
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No