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Information card for entry 7248100
Preview
Coordinates | 7248100.cif |
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Original paper (by DOI) | HTML |
Chemical name | 3-benzoyl-1-(4-fluorophenyl)-9-methyl-1,5,6,10b-tetrahydro-[1,2,4]triazolo[5,1-a]isoquinolin-2(3H)-one |
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Formula | C24 H20 F N3 O2 |
Calculated formula | C24 H20 F N3 O2 |
Title of publication | Transition-metal-free [3 + 2] cycloaddition of C,N-cycloazomethylimines with in situ formed isocyanates from dioxazolones: a facile synthesis of triazolinones |
Authors of publication | Chen, Lei; Yang, Peiyao; Wang, Qiuying; Zhao, Zhongxiang; Cui, Hui; Zhu, Liping |
Journal of publication | Green Chemistry |
Year of publication | 2024 |
Journal volume | 26 |
Journal issue | 6 |
Pages of publication | 3522 - 3526 |
a | 9.5606 ± 0.0002 Å |
b | 22.0542 ± 0.0004 Å |
c | 9.7194 ± 0.0002 Å |
α | 90° |
β | 108.419 ± 0.002° |
γ | 90° |
Cell volume | 1944.36 ± 0.07 Å3 |
Cell temperature | 100 ± 0.1 K |
Ambient diffraction temperature | 100 ± 0.1 K |
Number of distinct elements | 5 |
Space group number | 14 |
Hermann-Mauguin space group symbol | P 1 21/n 1 |
Hall space group symbol | -P 2yn |
Residual factor for all reflections | 0.0455 |
Residual factor for significantly intense reflections | 0.0403 |
Weighted residual factors for significantly intense reflections | 0.1077 |
Weighted residual factors for all reflections included in the refinement | 0.1118 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.061 |
Diffraction radiation probe | x-ray |
Diffraction radiation wavelength | 1.54184 Å |
Diffraction radiation type | CuKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
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The link is: https://www.crystallography.net/7248100.html
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