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Information card for entry 4033625
Preview
Coordinates | 4033625.cif |
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Original paper (by DOI) | HTML |
Formula | C36 H36 N6 O2 |
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Calculated formula | C36 H36 N6 O2 |
SMILES | n1[nH]c(cc1c1ccc(cc1)C)c1nc(ccc1)c1nnc(c(n1)c1ccccc1)c1ccccc1.O1CCCC1.OCC |
Title of publication | Synthesis of 1<i>H</i>-Pyrazol-5-yl-pyridin-2-yl-[1,2,4]triazinyl Soft-Lewis Basic Complexants via Metal and Oxidant Free [3 + 2] Dipolar Cycloaddition of Terminal Ethynyl Pyridines with Tosylhydrazides. |
Authors of publication | Veerakanellore, Giri Babu; Smith, Caris M.; Vasiliu, Monica; Oliver, Allen G.; Dixon, David A.; Carrick, Jesse D. |
Journal of publication | The Journal of organic chemistry |
Year of publication | 2019 |
a | 11.0293 ± 0.0011 Å |
b | 30.286 ± 0.003 Å |
c | 11.1297 ± 0.0011 Å |
α | 90° |
β | 114.053 ± 0.002° |
γ | 90° |
Cell volume | 3394.9 ± 0.6 Å3 |
Cell temperature | 120 ± 2 K |
Ambient diffraction temperature | 120 ± 2 K |
Number of distinct elements | 4 |
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 | 0.0606 |
Residual factor for significantly intense reflections | 0.0493 |
Weighted residual factors for significantly intense reflections | 0.1239 |
Weighted residual factors for all reflections included in the refinement | 0.1328 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.032 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
For the version history of this entry, please navigate to main COD server.
The link is: https://www.crystallography.net/4033625.html
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