Information card for entry 1572483

Structure parameters

• Chemical name: 1-(4-chlorobenzyl)-3,3-difluoro-3a-(4-fluorobenzyl)octahydro-1H-indol-2-ol
• Formula: C22 H23 Cl F3 N O
• Calculated formula: C22 H23 Cl F3 N O
• 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
• a: 15.0621 ± 0.0014 Å
• b: 7.4049 ± 0.0008 Å
• c: 18.0353 ± 0.0015 Å
• α: 90°
• β: 109.111 ± 0.009°
• γ: 90°
• Cell volume: 1900.7 ± 0.3 ų
• Cell temperature: 220 ± 2 K
• Ambient diffraction temperature: 220 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0796
• Residual factor for significantly intense reflections: 0.0538
• Weighted residual factors for significantly intense reflections: 0.1159
• Weighted residual factors for all reflections included in the refinement: 0.1345
• Goodness-of-fit parameter for all reflections included in the refinement: 1.038
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No