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Information card for entry 2230672
Preview
| Coordinates | 2230672.cif |
|---|---|
| Structure factors | 2230672.hkl |
| Original IUCr paper | HTML |
| Chemical name | 2-{1-[2,8-Bis(trifluoromethyl)quinolin-4-yl]-3,5,6,7,8,8a-hexahydro- 1<i>H</i>-1,3-oxazolo[3,4-<i>a</i>]pyridin-3-yl}phenol |
|---|---|
| Formula | C24 H20 F6 N2 O2 |
| Calculated formula | C24 H20 F6 N2 O2 |
| SMILES | FC(F)(F)c1nc2c(c(c1)[C@H]1O[C@H](N3[C@H]1CCCC3)c1c(O)cccc1)cccc2C(F)(F)F.FC(F)(F)c1nc2c(c(c1)[C@@H]1O[C@@H](N3[C@@H]1CCCC3)c1c(O)cccc1)cccc2C(F)(F)F |
| Title of publication | 2-{1-[2,8-Bis(trifluoromethyl)quinolin-4-yl]-3,5,6,7,8,8a-hexahydro-1<i>H</i>-1,3-oxazolo[3,4-<i>a</i>]pyridin-3-yl}phenol |
| Authors of publication | Gonçalves, Raoni S. B.; Kaiser, Carlos R.; 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 | 7 |
| Pages of publication | o1656 - o1657 |
| a | 27.2766 ± 0.0011 Å |
| b | 34.1005 ± 0.0009 Å |
| c | 9.4431 ± 0.0002 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 8783.5 ± 0.5 Å3 |
| Cell temperature | 120 ± 2 K |
| Ambient diffraction temperature | 120 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 43 |
| Hermann-Mauguin space group symbol | F d d 2 |
| Hall space group symbol | F 2 -2d |
| Residual factor for all reflections | 0.038 |
| Residual factor for significantly intense reflections | 0.035 |
| Weighted residual factors for significantly intense reflections | 0.079 |
| Weighted residual factors for all reflections included in the refinement | 0.082 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.1 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181228 (current) | 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 2/23/06. |
2230672.cif 2230672.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. |
2230672.cif 2230672.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2230672.cif 2230672.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. | 2230672.cif 2230672.hkl |
| 26848 | 2011-09-28 | cif/2/, hkl/2/, html/ Reorganising CIFs of the range 2* into the "prefix-directory" tree. |
2230672.cif 2230672.hkl |
| 23417 | 2011-08-08 | hkl/ Adding Fobs data for the recently deposited coordinates from IUCr. |
2230672.cif 2230672.hkl |
| 22987 | 2011-08-04 | ../uploads/cif-deposit/cod/cif Adding structures of 2230672 via cif-deposit CGI script. |
2230672.cif |
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Users of the data should acknowledge the original authors of the
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