Information card for entry 4038467

Structure parameters

• Formula: C12 H11 N O2
• Calculated formula: C12 H11 N O2
• SMILES: [nH]1ccc(C(=O)OC)c1c1ccccc1
• Title of publication: IBX-Promoted Oxidative Cyclization of N-Hydroxyalkyl Enamines: A Metal-free Approach towards 2,3-Disubstituted Pyrroles and Pyridines.
• Authors of publication: Gao, Peng; Chen, Huai-Juan; Bai, Zi-Jing; Zhao, Mi-Na; Yang, Desuo; Wang, Juan; Wang, Ning; Du, Lele; Guan, Zheng-Hui
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2020
• a: 12.858 ± 0.003 Å
• b: 9.1867 ± 0.0018 Å
• c: 18.757 ± 0.004 Å
• α: 90°
• β: 104.697 ± 0.003°
• γ: 90°
• Cell volume: 2143.1 ± 0.8 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/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0577
• Residual factor for significantly intense reflections: 0.0438
• Weighted residual factors for significantly intense reflections: 0.1123
• Weighted residual factors for all reflections included in the refinement: 0.1223
• Goodness-of-fit parameter for all reflections included in the refinement: 1.029
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No