Information card for entry 4128666

Structure parameters

• Formula: C18 H15 N
• Calculated formula: C18 H15 N
• SMILES: N#C[C@H](C#Cc1ccc(c2ccccc2)cc1)CC
• Title of publication: Asymmetric Propargylic Radical Cyanation Enabled by Dual Organophotoredox and Copper Catalysis.
• Authors of publication: Lu, Fu-Dong; Liu, Dan; Zhu, Lei; Lu, Liang-Qiu; Yang, Qian; Zhou, Quan-Quan; Wei, Yi; Lan, Yu; Xiao, Wen-Jing
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2019
• Journal volume: 141
• Journal issue: 15
• Pages of publication: 6167 - 6172
• a: 13.2294 ± 0.0001 Å
• b: 7.4619 ± 0.0001 Å
• c: 14.9668 ± 0.0001 Å
• α: 90°
• β: 110.554 ± 0.001°
• γ: 90°
• Cell volume: 1383.42 ± 0.02 ų
• Cell temperature: 100 ± 0.1 K
• Ambient diffraction temperature: 100 ± 0.1 K
• Number of distinct elements: 3
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0344
• Residual factor for significantly intense reflections: 0.0341
• Weighted residual factors for significantly intense reflections: 0.0918
• Weighted residual factors for all reflections included in the refinement: 0.0921
• Goodness-of-fit parameter for all reflections included in the refinement: 1.042
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No