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Information card for entry 1553890
Preview
Coordinates | 1553890.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C17 H14 Cl2 N2 O2 S |
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Calculated formula | C17 H14 Cl2 N2 O2 S |
SMILES | Clc1ccc(C2=NN(S(=O)(=O)c3ccc(Cl)cc3)CC(=C2)C)cc1 |
Title of publication | Tunable Cu(i)-catalyzed site-selective dehydrogenative amination of β,γ-unsaturated hydrazones for divergent synthesis of pyrazol-4-ones and 1,6-dihydropyradazines |
Authors of publication | Jiang, Dong-Fang; Hu, Jie-Yu; Hao, Wen-Juan; Wang, Shu-Liang; Tu, Shu-Jiang; Jiang, Bo |
Journal of publication | Organic Chemistry Frontiers |
Year of publication | 2018 |
Journal volume | 5 |
Journal issue | 2 |
Pages of publication | 189 |
a | 11.6687 ± 0.0009 Å |
b | 8.7574 ± 0.0006 Å |
c | 17.8369 ± 0.0015 Å |
α | 90° |
β | 96.512 ± 0.001° |
γ | 90° |
Cell volume | 1810.9 ± 0.2 Å3 |
Cell temperature | 298 ± 2 K |
Ambient diffraction temperature | 298 ± 2 K |
Number of distinct elements | 6 |
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 | 0.1131 |
Residual factor for significantly intense reflections | 0.0508 |
Weighted residual factors for significantly intense reflections | 0.0895 |
Weighted residual factors for all reflections included in the refinement | 0.1018 |
Goodness-of-fit parameter for all reflections included in the refinement | 0.996 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
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