Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
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 |
|---|---|
| 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 |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181214 (current) | 2016-04-03 | hkl/2/22/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/22/93. |
2229307.cif 2229307.hkl |
| 176789 | 2016-02-20 | cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/22. |
2229307.cif 2229307.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2229307.cif 2229307.hkl |
| 88064 | 2013-08-29 | Adding _cod_database_fobs_code data item to all COD CIFs that have Fobs deposited and did not have this data item yet. | 2229307.cif 2229307.hkl |
| 26848 | 2011-09-28 | cif/2/, hkl/2/, html/ Reorganising CIFs of the range 2* into the "prefix-directory" tree. |
2229307.cif 2229307.hkl |
| 14261 | 2011-03-09 | Adding the Fobs data for the recenty deposited IUCr structrures. | 2229307.cif 2229307.hkl |
| 12400 | 2011-03-05 | ../uploads/cif-deposit/cod/cif Adding structures of 2229307 via cif-deposit CGI script. |
2229307.cif |
All data in the COD and the database itself are dedicated to the
public domain and licensed under the
CC0
License
.
Users of the data should acknowledge the original authors of the
structural data.