Information card for entry 7120056

Structure parameters

• Formula: C18 H17 F2 N O2
• Calculated formula: C18 H17 F2 N O2
• SMILES: c12ccccc1c1C(=O)C(F)(F)[C@H]3CCO[C@H]3c1cc2N(C)C.c12ccccc1c1C(=O)C(F)(F)[C@@H]3CCO[C@@H]3c1cc2N(C)C
• Title of publication: Access to cyclic gem-difluoroacyl scaffolds via electrochemical and visible light photocatalytic radical tandem cyclization of heteroaryl chlorodifluoromethyl ketones
• Authors of publication: Adouama, Chérif; Keyrouz, Robert; pilet, guillaume; Monnereau, Cyrille; Gueyrard, David; Noel, Timothy; Médebielle, Maurice
• Journal of publication: Chem. Commun.
• Year of publication: 2017
• a: 16.1287 ± 0.0011 Å
• b: 11.1367 ± 0.0009 Å
• c: 8.7194 ± 0.0009 Å
• α: 90°
• β: 104.776 ± 0.008°
• γ: 90°
• Cell volume: 1514.4 ± 0.2 ų
• Cell temperature: 293 K
• Ambient diffraction temperature: 293 K
• Number of distinct elements: 5
• 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: 0.1476
• Residual factor for significantly intense reflections: 0.0738
• Weighted residual factors for all reflections: 0.0767
• Weighted residual factors for significantly intense reflections: 0.0594
• Weighted residual factors for all reflections included in the refinement: 0.0532
• Goodness-of-fit parameter for all reflections included in the refinement: 1.119
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No