Information card for entry 7239142

Structure parameters

• Formula: C15 H12 I N3 O
• Calculated formula: C15 H12 I N3 O
• Title of publication: Synthesis of 2-vinyl-2H-benzotriazoles via NIS-promoted regio/stereoselective addition of 1H-benzotriazole to alkynes
• Authors of publication: Zhang, Zhenhua; Chang, Lina; Wang, Shaozhong; Wang, Huaqin; Yao, Zhu-Jun
• Journal of publication: RSC Advances
• Year of publication: 2013
• Journal volume: 3
• Journal issue: 40
• Pages of publication: 18446
• a: 15.87 ± 0.003 Å
• b: 15.196 ± 0.003 Å
• c: 6.029 ± 0.0012 Å
• α: 90°
• β: 90.95 ± 0.03°
• γ: 90°
• Cell volume: 1453.8 ± 0.5 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.0941
• Residual factor for significantly intense reflections: 0.0628
• Weighted residual factors for significantly intense reflections: 0.1537
• Weighted residual factors for all reflections included in the refinement: 0.1704
• Goodness-of-fit parameter for all reflections included in the refinement: 1.004
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No