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Information card for entry 2239920
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| Coordinates | 2239920.cif |
|---|---|
| Structure factors | 2239920.hkl |
| Original IUCr paper | HTML |
| Chemical name | 5-iodo-2-methyl-3-[(4-methylphenyl)sulfonyl]-1-benzofuran |
|---|---|
| Formula | C16 H13 I O3 S |
| Calculated formula | C16 H13 I O3 S |
| SMILES | c1(c2cc(I)ccc2oc1C)S(=O)(=O)c1ccc(cc1)C |
| Title of publication | Crystal structure of 5-iodo-2-methyl-3-[(4-methylphenyl)sulfonyl]-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 | o1028 |
| a | 7.2161 ± 0.0001 Å |
| b | 10.5267 ± 0.0002 Å |
| c | 11.3442 ± 0.0002 Å |
| α | 111.54 ± 0.001° |
| β | 90.882 ± 0.001° |
| γ | 108.76 ± 0.001° |
| Cell volume | 750.2 ± 0.02 Å3 |
| Cell temperature | 173 ± 2 K |
| Ambient diffraction temperature | 173 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0252 |
| Residual factor for significantly intense reflections | 0.0233 |
| Weighted residual factors for significantly intense reflections | 0.0583 |
| Weighted residual factors for all reflections included in the refinement | 0.0594 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.093 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181899 (current) | 2016-04-06 | hkl/2/23/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/23/99. |
2239920.cif 2239920.hkl |
| 181318 | 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 2/23/99. |
2239920.cif 2239920.hkl |
| 176432 | 2016-02-14 | cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries. |
2239920.cif 2239920.hkl |
| 122288 | 2014-08-21 | cif/ hkl/ Adding structures of 2239920 via cif-deposit CGI script. |
2239920.cif 2239920.hkl |
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Users of the data should acknowledge the original authors of the
structural data.