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Information card for entry 7156108
Preview
Coordinates | 7156108.cif |
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Original paper (by DOI) | HTML |
Formula | C16 H9 Br O2 S |
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Calculated formula | C16 H9 Br O2 S |
SMILES | Brc1ccc(Sc2c3c(ccc2)C(=O)C=CC3=O)cc1 |
Title of publication | Direct sequential C-H iodination/organoyl-thiolation for the benzenoid A-ring modification of quinonoid deactivated systems: a new protocol for potent trypanocidal quinones. |
Authors of publication | Jardim, Guilherme A. M.; Oliveira, Willian X. C.; de Freitas, Rossimiriam P.; Menna-Barreto, Rubem F S; Silva, Thaissa L.; Goulart, Marilia O. F.; da Silva Júnior, Eufrânio N |
Journal of publication | Organic & biomolecular chemistry |
Year of publication | 2018 |
Journal volume | 16 |
Journal issue | 10 |
Pages of publication | 1686 - 1691 |
a | 7.8595 ± 0.0005 Å |
b | 7.9836 ± 0.0005 Å |
c | 12.2941 ± 0.0007 Å |
α | 89.939 ± 0.005° |
β | 74.827 ± 0.005° |
γ | 68.477 ± 0.006° |
Cell volume | 688.73 ± 0.08 Å3 |
Cell temperature | 250 ± 2 K |
Ambient diffraction temperature | 250 ± 2 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 | 0.0889 |
Residual factor for significantly intense reflections | 0.0426 |
Weighted residual factors for significantly intense reflections | 0.0711 |
Weighted residual factors for all reflections included in the refinement | 0.0846 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.029 |
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/7156108.html
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Users of the data should acknowledge the original authors of the
structural data.