Information card for entry 7063397

Structure parameters

• Formula: C12 H12 Br N3 O2
• Calculated formula: C12 H12 Br N3 O2
• Title of publication: Iodide ion-enabled highly regioselective α-C(sp3)–H triazolization of ethers with N-sulfonyl-1,2,3-triazoles
• Authors of publication: Deng, Yaqi; Yin, Jiabin; Hu, Zongjing; Xue, Jian; Ji, Jian; Zhu, Tong; Liu, Shunying
• Journal of publication: New Journal of Chemistry
• Year of publication: 2024
• Journal volume: 48
• Journal issue: 34
• Pages of publication: 15002 - 15007
• a: 14.8086 ± 0.0002 Å
• b: 9.1808 ± 0.0002 Å
• c: 9.3863 ± 0.0002 Å
• α: 90°
• β: 97.203 ± 0.001°
• γ: 90°
• Cell volume: 1266.04 ± 0.04 ų
• Cell temperature: 297.52 ± 0.1 K
• Ambient diffraction temperature: 297.52 ± 0.1 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: 0.0415
• Residual factor for significantly intense reflections: 0.0384
• Weighted residual factors for significantly intense reflections: 0.108
• Weighted residual factors for all reflections included in the refinement: 0.1105
• Goodness-of-fit parameter for all reflections included in the refinement: 1.1
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No