Information card for entry 7115497

Structure parameters

• Formula: C19 H15 N3 O3
• Calculated formula: C19 H15 N3 O3
• SMILES: c1(ccccc1)c1[nH]c2c(c3c(c(=O)n2n1)cccc3)C(=O)OCC
• Title of publication: An integration of condensation/Ullmann-type coupling/bicyclization sequences: copper-catalyzed three-component direct synthesis of [1,2,4]triazolo[1,5-b]isoquinolin-5(1H)-ones
• Authors of publication: Feng-Cheng Jia; Cheng Xu; Qun Cai; An-Xin Wu
• Journal of publication: Chem.Commun.
• Year of publication: 2014
• Journal volume: 50
• Pages of publication: 9914
• a: 18.3707 ± 0.0017 Å
• b: 6.8494 ± 0.0006 Å
• c: 24.489 ± 0.002 Å
• α: 90°
• β: 91.718 ± 0.001°
• γ: 90°
• Cell volume: 3080 ± 0.5 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0528
• Residual factor for significantly intense reflections: 0.0433
• Weighted residual factors for significantly intense reflections: 0.1159
• Weighted residual factors for all reflections included in the refinement: 0.1216
• Goodness-of-fit parameter for all reflections included in the refinement: 1.049
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No