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Information card for entry 2239846
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| Coordinates | 2239846.cif |
|---|---|
| Structure factors | 2239846.hkl |
| Original IUCr paper | HTML |
| Chemical name | (<i>S</i>)-1-(1,3-Benzothiazol-2-yl)-2,2,2-trifluoroethanol |
|---|---|
| Formula | C9 H6 F3 N O S |
| Calculated formula | C9 H6 F3 N O S |
| SMILES | FC(F)(F)[C@H](O)c1sc2c(n1)cccc2 |
| Title of publication | Crystal structure of (<i>S</i>)-1-(1,3-benzothiazol-2-yl)-2,2,2-trifluoroethanol |
| Authors of publication | Shishkina, Svitlana V.; Kucher, Olexandr V.; Kolodiazhnaya, Anastasiya O.; Smolii, Oleg B.; Tolmachev, Andrey A. |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2014 |
| Journal volume | 70 |
| Journal issue | 9 |
| Pages of publication | o946 |
| a | 9.2116 ± 0.0009 Å |
| b | 5.5052 ± 0.0004 Å |
| c | 10.2279 ± 0.0008 Å |
| α | 90° |
| β | 107.411 ± 0.009° |
| γ | 90° |
| Cell volume | 494.91 ± 0.08 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 4 |
| Hermann-Mauguin space group symbol | P 1 21 1 |
| Hall space group symbol | P 2yb |
| Residual factor for all reflections | 0.053 |
| Residual factor for significantly intense reflections | 0.0417 |
| Weighted residual factors for significantly intense reflections | 0.1003 |
| Weighted residual factors for all reflections included in the refinement | 0.1075 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.121 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181898 (current) | 2016-04-06 | hkl/2/23/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/23/98. |
2239846.cif 2239846.hkl |
| 181317 | 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 2/23/98. |
2239846.cif 2239846.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. |
2239846.cif 2239846.hkl |
| 121828 | 2014-08-10 | cif/ hkl/ Adding structures of 2239846 via cif-deposit CGI script. |
2239846.cif 2239846.hkl |
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