Information card for entry 7153721

Structure parameters

• Formula: C19 H17 N O2
• Calculated formula: C19 H17 N O2
• SMILES: O(c1ccc(cc1)C#N)/C(=C\C1OCCC1)c1ccccc1
• Title of publication: KOAc-promoted alkynylation of α-C-H bonds of ethers with alkynyl bromides under transition-metal-free conditions.
• Authors of publication: Zhang, Jiajun; Li, Pinhua; Wang, Lei
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2014
• Journal volume: 12
• Journal issue: 18
• Pages of publication: 2969 - 2978
• a: 8.7226 ± 0.0016 Å
• b: 19.987 ± 0.004 Å
• c: 9.9442 ± 0.0019 Å
• α: 90°
• β: 114.349 ± 0.003°
• γ: 90°
• Cell volume: 1579.5 ± 0.5 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 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: 0.0667
• Residual factor for significantly intense reflections: 0.0475
• Weighted residual factors for significantly intense reflections: 0.122
• Weighted residual factors for all reflections included in the refinement: 0.1376
• Goodness-of-fit parameter for all reflections included in the refinement: 1.045
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No