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Information card for entry 4029531
Preview
Coordinates | 4029531.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C14 H10 F N O S |
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Calculated formula | C14 H10 F N O S |
SMILES | s1c(nc2c1cc(F)cc2)c1ccc(OC)cc1 |
Title of publication | Room-temperature ligand-free pd/c-catalyzed C-s bond formation: synthesis of 2-substituted benzothiazoles. |
Authors of publication | Cheng, Yannan; Peng, Qian; Fan, Weigang; Li, Pixu |
Journal of publication | The Journal of organic chemistry |
Year of publication | 2014 |
Journal volume | 79 |
Journal issue | 12 |
Pages of publication | 5812 - 5819 |
a | 7.124 ± 0.015 Å |
b | 7.495 ± 0.016 Å |
c | 11.828 ± 0.018 Å |
α | 96.72 ± 0.04° |
β | 100.31 ± 0.02° |
γ | 108.79 ± 0.06° |
Cell volume | 578 ± 2 Å3 |
Cell temperature | 293 ± 2 K |
Ambient diffraction temperature | 293 ± 2 K |
Number of distinct elements | 6 |
Space group number | 2 |
Hermann-Mauguin space group symbol | P -1 |
Hall space group symbol | -P 1 |
Residual factor for all reflections | 0.1158 |
Residual factor for significantly intense reflections | 0.0867 |
Weighted residual factors for significantly intense reflections | 0.2374 |
Weighted residual factors for all reflections included in the refinement | 0.2804 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.078 |
Diffraction radiation wavelength | 0.7107 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/4029531.html
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Users of the data should acknowledge the original authors of the
structural data.