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Information card for entry 2238061
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| Coordinates | 2238061.cif |
|---|---|
| Structure factors | 2238061.hkl |
| Original IUCr paper | HTML |
| Chemical name | 5-Cyclohexyl-2-(2-fluorophenyl)-3-methylsulfinyl-1-benzofuran |
|---|---|
| Formula | C21 H21 F O2 S |
| Calculated formula | C21.002 H21 F O2 S |
| Title of publication | 5-Cyclohexyl-2-(2-fluorophenyl)-3-methylsulfinyl-1-benzofuran |
| Authors of publication | Choi, Hong Dae; Seo, Pil Ja; Lee, Uk |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2013 |
| Journal volume | 69 |
| Journal issue | 6 |
| Pages of publication | o887 |
| a | 33.0231 ± 0.0012 Å |
| b | 5.6347 ± 0.0002 Å |
| c | 19.22 ± 0.0006 Å |
| α | 90° |
| β | 95.855 ± 0.002° |
| γ | 90° |
| Cell volume | 3557.7 ± 0.2 Å3 |
| Cell temperature | 173 ± 2 K |
| Ambient diffraction temperature | 173 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 15 |
| Hermann-Mauguin space group symbol | C 1 2/c 1 |
| Hall space group symbol | -C 2yc |
| Residual factor for all reflections | 0.0609 |
| Residual factor for significantly intense reflections | 0.0449 |
| Weighted residual factors for significantly intense reflections | 0.1133 |
| Weighted residual factors for all reflections included in the refinement | 0.1223 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.066 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181302 (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 2/23/80. |
2238061.cif 2238061.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. |
2238061.cif 2238061.hkl |
| 88055 | 2013-08-28 | cod/cif/ (saulius@koala.ibt.lt) Adding the _cod_database_fobs_code links for those COD CIFs that have their Fobs deposited recently. |
2238061.cif 2238061.hkl |
| 88054 | 2013-08-28 | cod/hkl/ (saulius@koala.ibt.lt) Adding Fobs files for the recently deposited IUCr coordinate data. |
2238061.cif 2238061.hkl |
| 86771 | 2013-07-11 | cif/ Adding structures of 2238061 via cif-deposit CGI script. |
2238061.cif |
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Users of the data should acknowledge the original authors of the
structural data.