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Information card for entry 2229307
Preview
Coordinates | 2229307.cif |
---|---|
Structure factors | 2229307.hkl |
Original IUCr paper | HTML |
Chemical name | 6-Oxo-5-[(trifluoromethyl)sulfonyl]-1,2,4a,5,6,11b-hexahydro-1,3- dioxolo[4,5-<i>j</i>]phenanthridin-2-yl benzoate |
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Formula | C22 H16 F3 N O7 S |
Calculated formula | C22 H16 F3 N O7 S |
SMILES | O=C(c1ccccc1)O[C@@H]1C=C[C@@H]2[C@@H](C1)c1cc3OCOc3cc1C(=O)N2S(=O)(=O)C(F)(F)F.O=C(c1ccccc1)O[C@H]1C=C[C@H]2[C@H](C1)c1cc3OCOc3cc1C(=O)N2S(=O)(=O)C(F)(F)F |
Title of publication | 6-Oxo-5-[(trifluoromethyl)sulfonyl]-1,2,4a,5,6,11b-hexahydro-1,3-dioxolo[4,5-<i>j</i>]phenanthridin-2-yl benzoate |
Authors of publication | Wu, Chunli; Li, Pan; Shi, Xiufang; Pan, Xiaotao; Wu, Jizhou |
Journal of publication | Acta Crystallographica Section E |
Year of publication | 2011 |
Journal volume | 67 |
Journal issue | 2 |
Pages of publication | o382 |
a | 5.3521 ± 0.0005 Å |
b | 15.5146 ± 0.0016 Å |
c | 15.5615 ± 0.0014 Å |
α | 114.351 ± 0.002° |
β | 95.145 ± 0.001° |
γ | 97.072 ± 0.001° |
Cell volume | 1154.07 ± 0.19 Å3 |
Cell temperature | 298 ± 2 K |
Ambient diffraction temperature | 298 ± 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 | 0.1234 |
Residual factor for significantly intense reflections | 0.066 |
Weighted residual factors for significantly intense reflections | 0.1448 |
Weighted residual factors for all reflections included in the refinement | 0.1627 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.001 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | Yes |
Has Fobs | Yes |
For the version history of this entry, please navigate to main COD server.
The link is: https://www.crystallography.net/2229307.html
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