Information card for entry 4030598

Structure parameters

• Formula: C9 H5 Cl I N O
• Calculated formula: C9 H5 Cl I N O
• SMILES: Ic1c(onc1Cl)c1ccccc1
• Title of publication: Tandem Synthesis of 3-Chloro-4-iodoisoxazoles from 1-Copper(I) Alkynes, Dichloroformaldoxime, and Molecular Iodine.
• Authors of publication: Chen, Wenwen; Zhang, Jianlan; Wang, Bo; Zhao, Zhouxing; Wang, Xinyan; Hu, Yuefei
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2015
• Journal volume: 80
• Journal issue: 4
• Pages of publication: 2413 - 2417
• a: 7.349 ± 0.002 Å
• b: 7.076 ± 0.002 Å
• c: 19.278 ± 0.006 Å
• α: 90°
• β: 94.651 ± 0.005°
• γ: 90°
• Cell volume: 999.2 ± 0.5 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 6
• 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: 0.0293
• Residual factor for significantly intense reflections: 0.0243
• Weighted residual factors for significantly intense reflections: 0.0844
• Weighted residual factors for all reflections included in the refinement: 0.1141
• Goodness-of-fit parameter for all reflections included in the refinement: 1.07
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No