Information card for entry 1572482

Structure parameters

• Chemical name: 1-(4-chlorobenzyl)-3,3-difluoro-3a-(4-fluorobenzyl)octahydro-1H-indole-2-carbonitrile
• Formula: C23 H22 Cl F3 N2
• Calculated formula: C23 H22 Cl F3 N2
• SMILES: FC1(F)[C@@]2([C@H](N(Cc3ccc(Cl)cc3)[C@H]1C#N)CCCC2)Cc1ccc(F)cc1.FC1(F)[C@]2([C@@H](N(Cc3ccc(Cl)cc3)[C@@H]1C#N)CCCC2)Cc1ccc(F)cc1
• Title of publication: Cobalt-catalyzed conformationally restricted alkylarylation enables divergent access to Csp³-rich N-heterocycles.
• Authors of publication: Chen, Kaixin; Lin, Jie; Jing, Jing; Wang, Junda; Hu, Jiayu; Yi, Hong; Lei, Aiwen; Li, Jie
• Journal of publication: Chemical science
• Year of publication: 2024
• Journal volume: 15
• Journal issue: 39
• Pages of publication: 16250 - 16258
• a: 16.175 ± 0.002 Å
• b: 8.8838 ± 0.001 Å
• c: 16.016 ± 0.003 Å
• α: 90°
• β: 118.393 ± 0.019°
• γ: 90°
• Cell volume: 2024.6 ± 0.6 ų
• Cell temperature: 220 ± 2 K
• Ambient diffraction temperature: 220 ± 2 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: 0.0816
• Residual factor for significantly intense reflections: 0.0484
• Weighted residual factors for significantly intense reflections: 0.1094
• Weighted residual factors for all reflections included in the refinement: 0.1324
• Goodness-of-fit parameter for all reflections included in the refinement: 1.021
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No