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Information card for entry 2231324
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| Coordinates | 2231324.cif |
|---|---|
| Structure factors | 2231324.hkl |
| Original IUCr paper | HTML |
| Chemical name | 9-[3-(Dimethylamino)propyl]-2-trifluoromethyl-9<i>H</i>-thioxanthen-9-ol |
|---|---|
| Formula | C19 H20 F3 N O S |
| Calculated formula | C19 H20 F2.997 N O S |
| SMILES | CN(CCCC1(O)c2ccccc2Sc2c1cc(cc2)C(F)(F)F)C |
| Title of publication | 9-[3-(Dimethylamino)propyl]-2-trifluoromethyl-9<i>H</i>-thioxanthen-9-ol |
| Authors of publication | Jasinski, Jerry P.; Golen, James A.; Siddegowda, M. S.; Yathirajan, H. S.; Swamy, M. T. |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2011 |
| Journal volume | 67 |
| Journal issue | 8 |
| Pages of publication | o1883 |
| a | 7.6183 ± 0.0003 Å |
| b | 13.9605 ± 0.0004 Å |
| c | 17.4172 ± 0.0007 Å |
| α | 90° |
| β | 101.053 ± 0.004° |
| γ | 90° |
| Cell volume | 1818.05 ± 0.12 Å3 |
| Cell temperature | 170 ± 2 K |
| Ambient diffraction temperature | 170 ± 2 K |
| Number of distinct elements | 6 |
| 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 | 0.0539 |
| Residual factor for significantly intense reflections | 0.0428 |
| Weighted residual factors for significantly intense reflections | 0.1063 |
| Weighted residual factors for all reflections included in the refinement | 0.1159 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.046 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181235 (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 2/23/13. |
2231324.cif 2231324.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. |
2231324.cif 2231324.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2231324.cif 2231324.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. | 2231324.cif 2231324.hkl |
| 27511 | 2011-10-06 | hkl/ Committing assigned Fobs data for the recently deposited coordinates from IUCr journals. |
2231324.cif 2231324.hkl |
| 27241 | 2011-09-29 | ../uploads/cif-deposit/cod/cif Adding structures of 2231324 via cif-deposit CGI script. |
2231324.cif |
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Users of the data should acknowledge the original authors of the
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