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Information card for entry 2239838
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| Coordinates | 2239838.cif |
|---|---|
| Structure factors | 2239838.hkl |
| Original IUCr paper | HTML |
| Chemical name | 5-Chloro-2-(3-fluorophenyl)-3-methylsulfinyl-1- benzofuran |
|---|---|
| Formula | C15 H10 Cl F O2 S |
| Calculated formula | C15 H10 Cl F O2 S |
| SMILES | Clc1cc2c(S(=O)C)c(oc2cc1)c1cccc(F)c1 |
| Title of publication | Crystal structure of 5-chloro-2-(3-fluorophenyl)-3-methylsulfinyl-1-benzofuran |
| Authors of publication | Choi, Hong Dae; Lee, Uk |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2014 |
| Journal volume | 70 |
| Journal issue | 9 |
| Pages of publication | o991 - o992 |
| a | 8.0038 ± 0.0001 Å |
| b | 8.4322 ± 0.0001 Å |
| c | 10.6782 ± 0.0002 Å |
| α | 88.933 ± 0.001° |
| β | 81.008 ± 0.001° |
| γ | 66.859 ± 0.001° |
| Cell volume | 653.812 ± 0.017 Å3 |
| Cell temperature | 173 ± 2 K |
| Ambient diffraction temperature | 173 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0345 |
| Residual factor for significantly intense reflections | 0.032 |
| Weighted residual factors for significantly intense reflections | 0.0839 |
| Weighted residual factors for all reflections included in the refinement | 0.0857 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.067 |
| 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. |
2239838.cif 2239838.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. |
2239838.cif 2239838.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. |
2239838.cif 2239838.hkl |
| 121820 | 2014-08-10 | cif/ hkl/ Adding structures of 2239838 via cif-deposit CGI script. |
2239838.cif 2239838.hkl |
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Users of the data should acknowledge the original authors of the
structural data.