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Information card for entry 4034660
Preview
Coordinates | 4034660.cif |
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Original paper (by DOI) | HTML |
Formula | C12 H6 F5 N S |
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Calculated formula | C12 H6 F5 N S |
SMILES | s1c(c(nc1)C)/C=C/c1c(F)c(F)c(F)c(F)c1F |
Title of publication | Palladium-Catalyzed Template Directed C-5 Selective Olefination of Thiazoles. |
Authors of publication | Achar, Tapas Kumar; Biswas, Jyoti Prasad; Porey, Sandip; Pal, Tapas; Ramakrishna, Kankanala; Maiti, Siddhartha; Maiti, Debabrata |
Journal of publication | The Journal of organic chemistry |
Year of publication | 2019 |
Journal volume | 84 |
Journal issue | 12 |
Pages of publication | 8315 - 8321 |
a | 7.4999 ± 0.0002 Å |
b | 10.9169 ± 0.0006 Å |
c | 14.4193 ± 0.0007 Å |
α | 78.395 ± 0.004° |
β | 81.878 ± 0.003° |
γ | 82.656 ± 0.003° |
Cell volume | 1138.82 ± 0.09 Å3 |
Cell temperature | 150 K |
Ambient diffraction temperature | 150 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 | 0.0637 |
Residual factor for significantly intense reflections | 0.0544 |
Weighted residual factors for significantly intense reflections | 0.1629 |
Weighted residual factors for all reflections included in the refinement | 0.1755 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.073 |
Diffraction radiation probe | x-ray |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
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Users of the data should acknowledge the original authors of the
structural data.