Information card for entry 7160928

Structure parameters

• Formula: C9 H7 N O3
• Calculated formula: C9 H7 N O3
• Title of publication: Chemoselective synthesis of multi-functionalized alkynes and alkenes <i>via</i> transition-metal-free iodination of terminal alkynes.
• Authors of publication: Lee, Anjun; Suresh, Sundaram; Du, Bo-Xun; Han, Xinlun; Yao, Ching-Fa
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2026
• Journal volume: 24
• Journal issue: 5
• Pages of publication: 1016 - 1020
• a: 7.4487 ± 0.0003 Å
• b: 13.7929 ± 0.0006 Å
• c: 7.9813 ± 0.0003 Å
• α: 90°
• β: 94.279 ± 0.002°
• γ: 90°
• Cell volume: 817.71 ± 0.06 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 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: 0.0734
• Residual factor for significantly intense reflections: 0.0674
• Weighted residual factors for significantly intense reflections: 0.1902
• Weighted residual factors for all reflections included in the refinement: 0.2004
• Goodness-of-fit parameter for all reflections included in the refinement: 1.085
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No