Information card for entry 7120057

Structure parameters

• Formula: C15 H13 F2 N O2
• Calculated formula: C15 H13 F2 N O2
• SMILES: O1[C@H]2c3[nH]c4ccccc4c3C(=O)C([C@H]2CCC1)(F)F.O1[C@@H]2c3[nH]c4ccccc4c3C(=O)C([C@@H]2CCC1)(F)F
• 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: 7.4538 ± 0.0009 Å
• b: 9.224 ± 0.002 Å
• c: 10.1161 ± 0.0015 Å
• α: 72.845 ± 0.017°
• β: 78.348 ± 0.011°
• γ: 73.761 ± 0.015°
• Cell volume: 632.6 ± 0.2 ų
• Cell temperature: 293 K
• Ambient diffraction temperature: 293 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.215
• Residual factor for significantly intense reflections: 0.0923
• Weighted residual factors for all reflections: 0.0949
• Weighted residual factors for significantly intense reflections: 0.0582
• Weighted residual factors for all reflections included in the refinement: 0.0475
• Goodness-of-fit parameter for all reflections included in the refinement: 1.1222
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No