Information card for entry 1555540

Structure parameters

• Formula: C17 H11 N O
• Calculated formula: C17 H11 N O
• SMILES: c1ccccc1c1c(cc(c2ccccc2)o1)C#N
• Title of publication: Copper(I)-Catalyzed Heterocyclization of α-Acyl-α-alkynyl Ketene Dithioacetals: Synthesis of 3-Cyanofurans.
• Authors of publication: Wang, Lianjie; Liu, Xiaocui; Wang, Mang; Liu, Jun
• Journal of publication: Organic letters
• Year of publication: 2016
• Journal volume: 18
• Journal issue: 9
• Pages of publication: 2162 - 2165
• a: 3.991 ± 0.002 Å
• b: 10.967 ± 0.005 Å
• c: 15.118 ± 0.006 Å
• α: 73.536 ± 0.008°
• β: 86.417 ± 0.008°
• γ: 81.507 ± 0.007°
• Cell volume: 627.5 ± 0.5 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1627
• Residual factor for significantly intense reflections: 0.0663
• Weighted residual factors for significantly intense reflections: 0.1698
• Weighted residual factors for all reflections included in the refinement: 0.2399
• Goodness-of-fit parameter for all reflections included in the refinement: 0.933
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No