Information card for entry 1567652

Structure parameters

• Formula: C29.5 H31 Cl N2
• Calculated formula: C29.5 H31 Cl N2
• Title of publication: Synthesis of carbinoxamine via α-C(sp3)–H 2-pyridylation of O, S or N-containing compounds enabled by non-D–A-type super organoreductants and sulfoxide- or sulfide HAT reagents
• Authors of publication: Cui, Xian-Chao; Zhang, Hu; Wang, Yi-Ping; Qu, Jian-Ping; Kang, Yan-Biao
• Journal of publication: Chemical Science
• Year of publication: 2022
• Journal volume: 13
• Journal issue: 37
• Pages of publication: 11246 - 11251
• a: 22.0567 ± 0.0003 Å
• b: 7.5133 ± 0.0001 Å
• c: 32.5379 ± 0.0006 Å
• α: 90°
• β: 109.612 ± 0.002°
• γ: 90°
• Cell volume: 5079.32 ± 0.15 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 15
• Hermann-Mauguin space group symbol: I 1 2/a 1
• Hall space group symbol: -I 2ya
• Residual factor for all reflections: 0.0732
• Residual factor for significantly intense reflections: 0.0655
• Weighted residual factors for significantly intense reflections: 0.1823
• Weighted residual factors for all reflections included in the refinement: 0.1908
• Goodness-of-fit parameter for all reflections included in the refinement: 1.065
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No