Information card for entry 1554414

Structure parameters

• Chemical name: 7-endo
• Formula: C19 H24 F3 N O2
• Calculated formula: C19 H24 F3 N O2
• SMILES: O=C1O[C@@H]2[C@@H](N1c1ccc(cc1)C(F)(F)F)[C@@H](CCCC)CCCC2.O=C1O[C@H]2[C@H](N1c1ccc(cc1)C(F)(F)F)[C@H](CCCC)CCCC2
• Title of publication: Electrochemical synthesis of 7-membered carbocycles through cascade 5-exo-trig/7-endo-trig radical cyclization
• Authors of publication: Long, Hao; Song, Jinshuai; Xu, Hai-Chao
• Journal of publication: Organic Chemistry Frontiers
• Year of publication: 2018
• Journal volume: 5
• Journal issue: 21
• Pages of publication: 3129
• a: 12.1127 ± 0.001 Å
• b: 13.1333 ± 0.0012 Å
• c: 13.1505 ± 0.0011 Å
• α: 76.939 ± 0.007°
• β: 79.228 ± 0.007°
• γ: 63.194 ± 0.009°
• Cell volume: 1810.2 ± 0.3 ų
• Cell temperature: 173 K
• Ambient diffraction temperature: 173 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: 0.0851
• Residual factor for significantly intense reflections: 0.0762
• Weighted residual factors for significantly intense reflections: 0.2009
• Weighted residual factors for all reflections included in the refinement: 0.2149
• Goodness-of-fit parameter for all reflections included in the refinement: 1.035
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No