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Information card for entry 7115497
Preview
Coordinates | 7115497.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C19 H15 N3 O3 |
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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 Å3 |
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 |
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