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Information card for entry 7061951
Preview
Coordinates | 7061951.cif |
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Original paper (by DOI) | HTML |
Formula | C16 H14 N2 O2 S |
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Calculated formula | C16 H14 N2 O2 S |
SMILES | s1c(nnc1c1cc2c(cc1)cccc2)CC(=O)OCC |
Title of publication | Formal [4+1] cyclization of (thio/imido)hydrazides and ethyl 3,3,3-trifluoropropanoate: unified synthesis of 1,3,4-oxadiazoles, 1,3,4-thiadiazoles and 1,2,4-triazoles |
Authors of publication | Zhao, Lan; Xu, Jun; Ma, Jun; Yin, Guangwei; Li, Fangyi; Suo, Tongchuan; Wang, Chunhua |
Journal of publication | New Journal of Chemistry |
Year of publication | 2022 |
Journal volume | 46 |
Journal issue | 43 |
Pages of publication | 20755 - 20759 |
a | 7.7462 ± 0.0004 Å |
b | 9.2543 ± 0.0004 Å |
c | 10.7494 ± 0.0005 Å |
α | 106.819 ± 0.004° |
β | 100.376 ± 0.004° |
γ | 93.807 ± 0.004° |
Cell volume | 719.78 ± 0.06 Å3 |
Cell temperature | 300.14 ± 0.1 K |
Ambient diffraction temperature | 300.14 ± 0.1 K |
Number of distinct elements | 5 |
Space group number | 2 |
Hermann-Mauguin space group symbol | P -1 |
Hall space group symbol | -P 1 |
Residual factor for all reflections | 0.0642 |
Residual factor for significantly intense reflections | 0.0392 |
Weighted residual factors for significantly intense reflections | 0.099 |
Weighted residual factors for all reflections included in the refinement | 0.1088 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.039 |
Diffraction radiation probe | x-ray |
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/7061951.html
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