Information card for entry 1556144

Structure parameters

• Formula: C21 H20 F5 N O2
• Calculated formula: C21 H20 F5 N O2
• SMILES: Fc1cc(C[C@@H]2N([C@@H](c3ccccc23)C(F)(F)F)C(=O)OC(C)(C)C)cc(F)c1
• Title of publication: Gold-catalyzed intramolecular hydroamination of o-alkynylbenzyl carbamates: a route to chiral fluorinated isoindoline and isoquinoline derivatives.
• Authors of publication: Fustero, Santos; Ibáñez, Ignacio; Barrio, Pablo; Maestro, Miguel A.; Catalán, Silvia
• Journal of publication: Organic letters
• Year of publication: 2013
• Journal volume: 15
• Journal issue: 4
• Pages of publication: 832 - 835
• a: 7.5446 ± 0.0002 Å
• b: 14.193 ± 0.0004 Å
• c: 17.9736 ± 0.0006 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1924.62 ± 0.1 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0345
• Residual factor for significantly intense reflections: 0.0291
• Weighted residual factors for significantly intense reflections: 0.0699
• Weighted residual factors for all reflections included in the refinement: 0.0806
• Goodness-of-fit parameter for all reflections included in the refinement: 1.075
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No