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Information card for entry 2232722
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| Coordinates | 2232722.cif |
|---|---|
| Structure factors | 2232722.hkl |
| Original IUCr paper | HTML |
| External links | PubChem |
| Chemical name | <i>tert</i>-Butyl 2-{[2,8-bis(trifluoromethyl)quinolin-4- yl](hydroxy)methyl}piperidine-1-carboxylate |
|---|---|
| Formula | C22 H24 F6 N2 O3 |
| Calculated formula | C22 H24 F6 N2 O3 |
| SMILES | O=C(N1CCCC[C@H]1[C@@H](c1cc(nc2c1cccc2C(F)(F)F)C(F)(F)F)O)OC(C)(C)C |
| Title of publication | <i>tert</i>-Butyl 2-{[2,8-bis(trifluoromethyl)quinolin-4-yl](hydroxy)methyl}piperidine-1-carboxylate |
| Authors of publication | Gonçalves, Raoni S. B.; de Souza, Marcus V. N.; 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 | o3315 - o3316 |
| a | 9.888 ± 0.003 Å |
| b | 10.696 ± 0.003 Å |
| c | 21.158 ± 0.005 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 2237.7 ± 1.1 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 19 |
| Hermann-Mauguin space group symbol | P 21 21 21 |
| Hall space group symbol | P 2ac 2ab |
| Residual factor for all reflections | 0.0547 |
| Residual factor for significantly intense reflections | 0.0541 |
| Weighted residual factors for significantly intense reflections | 0.1282 |
| Weighted residual factors for all reflections included in the refinement | 0.1297 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.131 |
| Diffraction radiation wavelength | 1.54187 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| 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. |
2232722.cif 2232722.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. |
2232722.cif 2232722.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. |
2232722.cif 2232722.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2232722.cif 2232722.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. | 2232722.cif 2232722.hkl |
| 31968 | 2012-01-03 | hkl/ Adding automatically assigned IUCr Fobs data for the rest of the year 2001 structures. |
2232722.cif 2232722.hkl |
| 31600 | 2012-01-02 | ../uploads/cif-deposit/cod/cif Adding structures of 2232722 via cif-deposit CGI script. |
2232722.cif |
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Users of the data should acknowledge the original authors of the
structural data.