Information card for entry 1564238

Structure parameters

• Formula: C21 H27 N
• Calculated formula: C21 H27 N
• SMILES: N#CC(=C=C(CC1CCCC1)c1ccc(cc1)C)C(C)(C)C
• Title of publication: Decarboxylative 1,4-Carbocyanation of 1,3-Enynes to Access Tetra-substituted Allenes via Copper/Photoredox Dual Catalysis
• Authors of publication: Chen, Ya; Wang, Junjie; Lu, Yixin
• Journal of publication: Chemical Science
• Year of publication: 2021
• a: 5.9597 ± 0.0002 Å
• b: 18.2988 ± 0.0006 Å
• c: 16.5207 ± 0.0005 Å
• α: 90°
• β: 96.303 ± 0.002°
• γ: 90°
• Cell volume: 1790.78 ± 0.1 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 3
• 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: 0.0458
• Residual factor for significantly intense reflections: 0.0427
• Weighted residual factors for significantly intense reflections: 0.1088
• Weighted residual factors for all reflections included in the refinement: 0.1112
• Goodness-of-fit parameter for all reflections included in the refinement: 1.048
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No