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Information card for entry 2232721
Preview
| Coordinates | 2232721.cif |
|---|---|
| Structure factors | 2232721.hkl |
| Original IUCr paper | HTML |
| External links | PubChem |
| Chemical name | Benzyl 2-{[2,8-bis(trifluoromethyl)quinolin-4-yl](hydroxy)methyl}piperidine-1- carboxylate |
|---|---|
| Formula | C25 H22 F6 N2 O3 |
| Calculated formula | C25 H22 F6 N2 O3 |
| SMILES | FC(F)(F)c1nc2c(c(c1)[C@@H](O)[C@H]1N(CCCC1)C(=O)OCc1ccccc1)cccc2C(F)(F)F.FC(F)(F)c1nc2c(c(c1)[C@H](O)[C@@H]1N(CCCC1)C(=O)OCc1ccccc1)cccc2C(F)(F)F |
| Title of publication | Benzyl 2-{[2,8-bis(trifluoromethyl)quinolin-4-yl](hydroxy)methyl}piperidine-1-carboxylate |
| Authors of publication | de Souza, Marcus V. N.; Gonçalves, Raoni S. B.; Wardell, James L.; Wardell, Solange M. S. V.; Tiekink, Edward R. T. |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2011 |
| Journal volume | 67 |
| Journal issue | 12 |
| Pages of publication | o3313 - o3314 |
| a | 12.7793 ± 0.0005 Å |
| b | 13.997 ± 0.0007 Å |
| c | 13.2188 ± 0.0009 Å |
| α | 90° |
| β | 109.999 ± 0.008° |
| γ | 90° |
| Cell volume | 2221.9 ± 0.2 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/n 1 |
| Hall space group symbol | -P 2yn |
| Residual factor for all reflections | 0.0498 |
| Residual factor for significantly intense reflections | 0.0393 |
| Weighted residual factors for significantly intense reflections | 0.1011 |
| Weighted residual factors for all reflections included in the refinement | 0.1065 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.997 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301806 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 2/23 Each referenced PubChem compound corresponds to the full crystal structure. |
2232721.cif 2232721.hkl |
| 181249 | 2016-04-03 | hkl/2/23/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/23/27. |
2232721.cif 2232721.hkl |
| 176798 | 2016-02-21 | cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/23. |
2232721.cif 2232721.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2232721.cif 2232721.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. | 2232721.cif 2232721.hkl |
| 31968 | 2012-01-03 | hkl/ Adding automatically assigned IUCr Fobs data for the rest of the year 2001 structures. |
2232721.cif 2232721.hkl |
| 31599 | 2012-01-02 | ../uploads/cif-deposit/cod/cif Adding structures of 2232721 via cif-deposit CGI script. |
2232721.cif |
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Users of the data should acknowledge the original authors of the
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