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Information card for entry 7204043
Preview
Coordinates | 7204043.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C12 H9 Cl2 N O3 |
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Calculated formula | C12 H9 Cl2 N O3 |
SMILES | Clc1c(C(=C\2C(=O)OCCC2=O)\N)c(Cl)ccc1 |
Title of publication | Electrochemical and yeast-catalysed ring-opening of isoxazoles in the synthesis of analogues of the herbicide Grasp ® |
Authors of publication | Easton, Christopher J.; Heath, Graham A.; Hughes, C. Merrîcc M.; Lee, Connie K. Y.; Savage, G. Paul; Simpson, Gregory W.; Tiekink, Edward R. T.; Vuckovic, George J.; Webster, Richard D. |
Journal of publication | Journal of the Chemical Society, Perkin Transactions 1 |
Year of publication | 2001 |
Journal issue | 10 |
Pages of publication | 1168 |
a | 14.092 ± 0.004 Å |
b | 8.212 ± 0.005 Å |
c | 21.719 ± 0.004 Å |
α | 90° |
β | 93.06 ± 0.02° |
γ | 90° |
Cell volume | 2509.8 ± 1.7 Å3 |
Cell temperature | 293 K |
Ambient diffraction temperature | 293 K |
Number of distinct elements | 5 |
Space group number | 14 |
Hermann-Mauguin space group symbol | P 1 21/c 1 |
Hall space group symbol | -P 2ybc |
Residual factor for significantly intense reflections | 0.063 |
Weighted residual factors for all reflections included in the refinement | 0.05 |
Goodness-of-fit parameter for all reflections included in the refinement | 2.09 |
Diffraction radiation wavelength | 0.7107 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
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The link is: https://www.crystallography.net/7204043.html
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