Information card for entry 4038466

Structure parameters

• Formula: C12 H10 Br N O2
• Calculated formula: C12 H10 Br N O2
• SMILES: Brc1ccc(cc1)c1[nH]ccc1C(=O)OC
• 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: 9.601 ± 0.002 Å
• b: 9.516 ± 0.002 Å
• c: 12.832 ± 0.003 Å
• α: 90°
• β: 92.868 ± 0.004°
• γ: 90°
• Cell volume: 1170.9 ± 0.4 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• 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: 0.071
• Residual factor for significantly intense reflections: 0.0416
• Weighted residual factors for significantly intense reflections: 0.0919
• Weighted residual factors for all reflections included in the refinement: 0.1058
• 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