Information card for entry 1567653

Structure parameters

• Formula: C27 H26 N2 O
• Calculated formula: C27 H26 N2 O
• SMILES: O(c1nccc(C(N(Cc2ccccc2)Cc2ccccc2)c2ccccc2)c1)C
• 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: 7.8864 ± 0.0003 Å
• b: 9.9577 ± 0.0004 Å
• c: 15.3148 ± 0.0004 Å
• α: 75.304 ± 0.003°
• β: 85.678 ± 0.003°
• γ: 67.535 ± 0.004°
• Cell volume: 1074.74 ± 0.07 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0432
• Residual factor for significantly intense reflections: 0.0407
• Weighted residual factors for significantly intense reflections: 0.1111
• Weighted residual factors for all reflections included in the refinement: 0.1142
• Goodness-of-fit parameter for all reflections included in the refinement: 1.04
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No