Information card for entry 7159360

Structure parameters

• Chemical name: (1S,2R,2'R,4R)-2'-((4-(trifluoromethyl)phenyl)amino)spiro[bicyclo[2.2.1]heptane-2,1'-cyclohexan]-3-one
• Formula: C19 H22 F3 N O
• Calculated formula: C19 H22 F3 N O
• SMILES: FC(F)(F)c1ccc(N[C@H]2[C@@]3(C(=O)[C@H]4CC[C@@H]3C4)CCCC2)cc1.FC(F)(F)c1ccc(N[C@@H]2[C@]3(C(=O)[C@@H]4CC[C@H]3C4)CCCC2)cc1
• Title of publication: Visible-light organophotoredox-mediated intermolecular formal [4 + 2] cycloadditions of arylcyclobutylamines with olefins.
• Authors of publication: Luo, Zhengshan; Xing, Zequn; Gao, Rui; Han, Yufang; Ren, Jun; Wang, Zhongwen
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2023
• Journal volume: 21
• Journal issue: 22
• Pages of publication: 4637 - 4642
• a: 13.566 ± 0.0003 Å
• b: 13.566 ± 0.0003 Å
• c: 18.1175 ± 0.0006 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3334.28 ± 0.15 ų
• Cell temperature: 113.15 K
• Ambient diffraction temperature: 113.15 K
• Number of distinct elements: 5
• Space group number: 82
• Hermann-Mauguin space group symbol: I -4
• Hall space group symbol: I -4
• Residual factor for all reflections: 0.0405
• Residual factor for significantly intense reflections: 0.0368
• Weighted residual factors for significantly intense reflections: 0.083
• Weighted residual factors for all reflections included in the refinement: 0.0859
• Goodness-of-fit parameter for all reflections included in the refinement: 1.037
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No