Information card for entry 7133631

Structure parameters

• Formula: C39 H45 N3 O2
• Calculated formula: C39 H45 N3 O2
• Title of publication: Eco-friendly α,β-C(sp³)-H difunctionalization of tertiary amines <i>via</i> sequential [1,5]-hydride transfer and hetero-Diels-Alder cyclization.
• Authors of publication: Zhang, Yi; Yan, Huihui; Zhao, Peng; Chen, Rener; Fang, Weiwei; Wang, Lei; Ma, Yongmin
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2024
• Journal volume: 60
• Journal issue: 77
• Pages of publication: 10712 - 10715
• a: 9.5701 ± 0.0005 Å
• b: 12.7196 ± 0.0008 Å
• c: 14.9523 ± 0.0009 Å
• α: 105.788 ± 0.002°
• β: 92.153 ± 0.002°
• γ: 109.699 ± 0.002°
• Cell volume: 1632.07 ± 0.17 ų
• Cell temperature: 273 ± 2 K
• Ambient diffraction temperature: 273.15 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: 0.0943
• Residual factor for significantly intense reflections: 0.0547
• Weighted residual factors for significantly intense reflections: 0.1314
• Weighted residual factors for all reflections included in the refinement: 0.1655
• Goodness-of-fit parameter for all reflections included in the refinement: 1.033
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No