Information card for entry 7133630

Structure parameters

• Formula: C30 H40 N2 O2
• Calculated formula: C38 H44 N3 O
• 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: 13.2032 ± 0.001 Å
• b: 16.3569 ± 0.0013 Å
• c: 14.4981 ± 0.0011 Å
• α: 90°
• β: 93.013 ± 0.002°
• γ: 90°
• Cell volume: 3126.7 ± 0.4 ų
• Cell temperature: 296.15 K
• Ambient diffraction temperature: 296.15 K
• Number of distinct elements: 4
• 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: 0.1232
• Residual factor for significantly intense reflections: 0.0674
• Weighted residual factors for significantly intense reflections: 0.188
• Weighted residual factors for all reflections included in the refinement: 0.2326
• Goodness-of-fit parameter for all reflections included in the refinement: 1.041
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No