Information card for entry 1566727

Structure parameters

• Formula: C23 H30 N4 O2
• Calculated formula: C23 H30 N4 O2
• SMILES: O=C1N(CCCC(=C\C(C)(C)C)\c2ccc(C)cc2)C(=O)N(c2ncn(C)c12)C
• Title of publication: Rapid Access to t-Butylalkylated Olefins Enabled by Ni-Catalyzed Intermolecular Regio- and trans-Selective Cross-Electrophile t-Butylalkylation of Alkynes
• Authors of publication: Zhan, Yi-Zhou; Meng, Huan; Shu, Wei
• Journal of publication: Chemical Science
• Year of publication: 2022
• a: 16.0767 ± 0.0006 Å
• b: 12.9097 ± 0.0005 Å
• c: 10.9767 ± 0.0004 Å
• α: 90°
• β: 99.712 ± 0.001°
• γ: 90°
• Cell volume: 2245.51 ± 0.15 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.068
• Residual factor for significantly intense reflections: 0.0445
• Weighted residual factors for significantly intense reflections: 0.1064
• Weighted residual factors for all reflections included in the refinement: 0.1204
• Goodness-of-fit parameter for all reflections included in the refinement: 1.028
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No