Information card for entry 4033863

Structure parameters

• Formula: C17 H20 N2 O4
• Calculated formula: C17 H20 N2 O4
• SMILES: O=C(OCC)c1nn(c(c1)C(=O)OC(C)(C)C)c1ccccc1
• Title of publication: Iodine-Catalyzed Regioselective Oxidative Cyclization of Aldehyde Hydrazones with Electron-Deficient Olefins for the Synthesis of Mefenpyr-Diethyl.
• Authors of publication: Zhu, Jia-Nan; Wang, Wen-Kang; Zheng, Jian; Lin, Hao-Peng; Deng, Yun-Xia; Zhao, Sheng-Yin
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2019
• Journal volume: 84
• Journal issue: 17
• Pages of publication: 11032 - 11041
• a: 10.1158 ± 0.0004 Å
• b: 17.6903 ± 0.0006 Å
• c: 10.7433 ± 0.0004 Å
• α: 90°
• β: 117.075 ± 0.001°
• γ: 90°
• Cell volume: 1711.84 ± 0.11 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: 0.0638
• Residual factor for significantly intense reflections: 0.0534
• Weighted residual factors for significantly intense reflections: 0.1441
• Weighted residual factors for all reflections included in the refinement: 0.1552
• Goodness-of-fit parameter for all reflections included in the refinement: 1.046
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No