Information card for entry 4132240

Structure parameters

• Formula: C22 H29 N O2
• Calculated formula: C22 H29 N O2
• SMILES: N#CC(=C)[C@@]1(O)[C@]2(CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@]34C)[C@@H]2CC1)C
• Title of publication: Nickel-Catalyzed Highly Regioselective Hydrocyanation of Terminal Alkynes with Zn(CN)₂ Using Water as the Hydrogen Source.
• Authors of publication: Zhang, Xingjie; Xie, Xin; Liu, Yuanhong
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2018
• Journal volume: 140
• Journal issue: 24
• Pages of publication: 7385 - 7389
• a: 7.7684 ± 0.0002 Å
• b: 10.9017 ± 0.0003 Å
• c: 21.8627 ± 0.0006 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1851.53 ± 0.09 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 4
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0376
• Residual factor for significantly intense reflections: 0.0368
• Weighted residual factors for significantly intense reflections: 0.0951
• Weighted residual factors for all reflections included in the refinement: 0.0959
• Goodness-of-fit parameter for all reflections included in the refinement: 1.072
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No