Information card for entry 7152577

Structure parameters

• Formula: C15 H10 N2 O3
• Calculated formula: C15 H10 N2 O3
• SMILES: c1ccc(cc1)/C(=C\C#N)Oc1ccc(N(=O)=O)cc1
• Title of publication: Synthesis of (Z)-3-aryloxy-acrylonitriles, (E)-3-aryloxy-acrylonitriles and 3-cyanobenzofurans through the sequential reactions of phenols with propiolonitriles.
• Authors of publication: Zhou, Wei; Zhang, Yicheng; Li, Pinhua; Wang, Lei
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2012
• Journal volume: 10
• Journal issue: 35
• Pages of publication: 7184 - 7196
• a: 9.0546 ± 0.0007 Å
• b: 13.7185 ± 0.001 Å
• c: 16.4462 ± 0.0012 Å
• α: 103.527 ± 0.002°
• β: 90.913 ± 0.001°
• γ: 100.227 ± 0.001°
• Cell volume: 1951.1 ± 0.3 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 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: 0.0811
• Residual factor for significantly intense reflections: 0.0465
• Weighted residual factors for significantly intense reflections: 0.1457
• Weighted residual factors for all reflections included in the refinement: 0.1867
• Goodness-of-fit parameter for all reflections included in the refinement: 1.01
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No