Information card for entry 4036648

Structure parameters

• Formula: C17 H16 I N3
• Calculated formula: C17 H16 I N3
• SMILES: I[C@H]([C@H](n1nc(c2ccccc2)cn1)c1ccccc1)C.I[C@@H]([C@@H](n1nc(c2ccccc2)cn1)c1ccccc1)C
• Title of publication: N(2)-Selective Iodofunctionalization of Olefins with NH-1,2,3-Triazoles to provide N(2)-Alkyl-Substituted 1,2,3-Triazoles.
• Authors of publication: Zhu, Li-Li; Xu, Xiao-Qi; Shi, Jin-Wei; Chen, Bai-Ling; Chen, Zili
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2016
• Journal volume: 81
• Journal issue: 9
• Pages of publication: 3568 - 3575
• a: 16.715 ± 0.004 Å
• b: 5.5827 ± 0.0012 Å
• c: 17.44 ± 0.004 Å
• α: 90°
• β: 97.706 ± 0.003°
• γ: 90°
• Cell volume: 1612.7 ± 0.6 ų
• Cell temperature: 153 ± 2 K
• Ambient diffraction temperature: 153 ± 2 K
• Number of distinct elements: 4
• 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: 0.0578
• Residual factor for significantly intense reflections: 0.0495
• Weighted residual factors for significantly intense reflections: 0.1266
• Weighted residual factors for all reflections included in the refinement: 0.1341
• Goodness-of-fit parameter for all reflections included in the refinement: 1.003
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No