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Information card for entry 2236426
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| Coordinates | 2236426.cif |
|---|---|
| Structure factors | 2236426.hkl |
| Original IUCr paper | HTML |
| Chemical name | 2-(4-Fluorophenyl)-5-iodo-3-isopropylsulfonyl-1-benzofuran |
|---|---|
| Formula | C17 H14 F I O3 S |
| Calculated formula | C17 H14 F I O3 S |
| SMILES | Fc1ccc(cc1)c1oc2c(c1S(=O)(=O)C(C)C)cc(cc2)I |
| Title of publication | 2-(4-Fluorophenyl)-5-iodo-3-isopropylsulfonyl-1-benzofuran |
| Authors of publication | Choi, Hong Dae; Seo, Pil Ja; Lee, Uk |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2012 |
| Journal volume | 68 |
| Journal issue | 11 |
| Pages of publication | o3192 |
| a | 11.7419 ± 0.0002 Å |
| b | 12.8226 ± 0.0002 Å |
| c | 12.8474 ± 0.0002 Å |
| α | 66.576 ± 0.001° |
| β | 82.703 ± 0.001° |
| γ | 67.769 ± 0.001° |
| Cell volume | 1642.36 ± 0.05 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 | 0.0293 |
| Residual factor for significantly intense reflections | 0.0248 |
| Weighted residual factors for significantly intense reflections | 0.058 |
| Weighted residual factors for all reflections included in the refinement | 0.06 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.013 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181286 (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 2/23/64. |
2236426.cif 2236426.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. |
2236426.cif 2236426.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2236426.cif 2236426.hkl |
| 88064 | 2013-08-29 | Adding _cod_database_fobs_code data item to all COD CIFs that have Fobs deposited and did not have this data item yet. | 2236426.cif 2236426.hkl |
| 74188 | 2013-02-22 | hkl/ Adding the rest of the Fobs data for the structures publishe din the IUCr journals in 2012 and in January of 2013. |
2236426.cif 2236426.hkl |
| 70000 | 2012-12-21 | cif/ Adding structures of 2236426 via cif-deposit CGI script. |
2236426.cif |
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Users of the data should acknowledge the original authors of the
structural data.