Information card for entry 4037911

Structure parameters

• Formula: C15 H10 N2 O2
• Calculated formula: C15 H10 N2 O2
• SMILES: o1nc(nc1c1ccccc1)C(=O)c1ccccc1
• Title of publication: Iron Nitrate-Mediated Selective Synthesis of 3-Acyl-1,2,4-Oxadiazoles from Alkynes and Nitriles: The Dual Roles of Iron Nitrate.
• Authors of publication: Bian, Qilong; Wu, Cunluo; Yuan, Jiangpei; Shi, Zuodong; Ding, Tao; Huang, Yongwei; Xu, Yuanqing; Xu, Hao
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2020
• a: 4.947 ± 0.006 Å
• b: 21.64 ± 0.03 Å
• c: 11.754 ± 0.014 Å
• α: 90°
• β: 100.195 ± 0.018°
• γ: 90°
• Cell volume: 1238 ± 3 ų
• Cell temperature: 273.15 K
• Ambient diffraction temperature: 273.15 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.1252
• Residual factor for significantly intense reflections: 0.0509
• Weighted residual factors for significantly intense reflections: 0.1173
• Weighted residual factors for all reflections included in the refinement: 0.1462
• Goodness-of-fit parameter for all reflections included in the refinement: 1.015
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No