Information card for entry 7120511

Structure parameters

• Formula: C19 H17 N2 O2
• Calculated formula: C18 H17 N3 O2
• SMILES: O(C(=O)n1nc(nc1c1cc(ccc1)C)c1ccccc1)CC
• Title of publication: Visible Light-Induced Cyclization Reactions for the Synthesis of 1,2,4-triazolines and 1,2,4-Triazoles
• Authors of publication: Wang, Hongyu; Ren, Yanfei; Wang, Kaiye; Man, Yunquan; Xiang, Yanan; Li, Na; Tang, Bo
• Journal of publication: Chem. Commun.
• Year of publication: 2017
• a: 10.5368 ± 0.0003 Å
• b: 10.0023 ± 0.0002 Å
• c: 15.9591 ± 0.0005 Å
• α: 90°
• β: 103.66 ± 0.003°
• γ: 90°
• Cell volume: 1634.39 ± 0.08 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.0513
• Residual factor for significantly intense reflections: 0.0443
• Weighted residual factors for significantly intense reflections: 0.1147
• Weighted residual factors for all reflections included in the refinement: 0.1225
• Goodness-of-fit parameter for all reflections included in the refinement: 1.066
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No