Information card for entry 4034915

Structure parameters

• Formula: C15 H11 N3 O2
• Calculated formula: C15 H11 N3 O2
• SMILES: O(C(=O)n1nnc(c1)c1ccccc1)c1ccccc1
• Title of publication: Copper(I)-Catalyzed Synthesis of 1,4-Disubstituted 1,2,3-Triazoles from Azidoformates and Aryl Terminal Alkynes.
• Authors of publication: Lee, Heejin; Lee, Jae Kyun; Min, Sun-Joon; Seo, Hyeonglim; Lee, Youngbok; Rhee, Hakjune
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2018
• Journal volume: 83
• Journal issue: 8
• Pages of publication: 4805 - 4811
• a: 10.6723 ± 0.0008 Å
• b: 15.0547 ± 0.001 Å
• c: 8.1047 ± 0.0005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1302.17 ± 0.15 ų
• Cell temperature: 296 K
• Ambient diffraction temperature: 296 K
• Number of distinct elements: 4
• Space group number: 29
• Hermann-Mauguin space group symbol: P c a 21
• Hall space group symbol: P 2c -2ac
• Residual factor for all reflections: 0.0394
• Residual factor for significantly intense reflections: 0.0299
• Weighted residual factors for significantly intense reflections: 0.0714
• Weighted residual factors for all reflections included in the refinement: 0.0759
• Goodness-of-fit parameter for all reflections included in the refinement: 1.015
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No