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Information card for entry 2238983
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| Coordinates | 2238983.cif |
|---|---|
| Structure factors | 2238983.hkl |
| Original IUCr paper | HTML |
| Chemical name | 5-Iodo-7-methyl-2-(4-methylphenyl)-3-methylsulfinyl-1-benzofuran |
|---|---|
| Formula | C17 H15 I O2 S |
| Calculated formula | C17 H15 I O2 S |
| SMILES | Ic1cc2c(c(oc2c(c1)C)c1ccc(cc1)C)S(=O)C |
| Title of publication | 5-Iodo-7-methyl-2-(4-methylphenyl)-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 | 2014 |
| Journal volume | 70 |
| Journal issue | 2 |
| Pages of publication | o178 |
| a | 7.6816 ± 0.0003 Å |
| b | 9.6478 ± 0.0004 Å |
| c | 11.3738 ± 0.0004 Å |
| α | 75.409 ± 0.002° |
| β | 84.062 ± 0.002° |
| γ | 71.684 ± 0.002° |
| Cell volume | 774.14 ± 0.05 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 | 0.0184 |
| Residual factor for significantly intense reflections | 0.0166 |
| Weighted residual factors for significantly intense reflections | 0.0432 |
| Weighted residual factors for all reflections included in the refinement | 0.0443 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.092 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181889 (current) | 2016-04-06 | hkl/2/23/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/23/89. |
2238983.cif 2238983.hkl |
| 181308 | 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 2/23/89. |
2238983.cif 2238983.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. |
2238983.cif 2238983.hkl |
| 104815 | 2014-03-11 | cif/ hkl/ Adding structures of 2238983 via cif-deposit CGI script. |
2238983.cif 2238983.hkl |
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Users of the data should acknowledge the original authors of the
structural data.