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Information card for entry 2233084
Preview
| Coordinates | 2233084.cif |
|---|---|
| Structure factors | 2233084.hkl |
| Original IUCr paper | HTML |
| External links | PubChem |
| Chemical name | 3-(4-Fluorophenylsulfonyl)-5-iodo-2,7-dimethyl-1-benzofuran |
|---|---|
| Formula | C16 H12 F I O3 S |
| Calculated formula | C16 H12 F I O3 S |
| SMILES | Fc1ccc(cc1)S(=O)(=O)c1c(C)oc2c1cc(I)cc2C |
| Title of publication | 3-(4-Fluorophenylsulfonyl)-5-iodo-2,7-dimethyl-1-benzofuran |
| Authors of publication | Seo, Pil Ja; Choi, Hong Dae; Son, Byeng Wha; Lee, Uk |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2012 |
| Journal volume | 68 |
| Journal issue | 1 |
| Pages of publication | o96 |
| a | 7.5839 ± 0.0002 Å |
| b | 10.2443 ± 0.0003 Å |
| c | 10.4651 ± 0.0003 Å |
| α | 79.424 ± 0.001° |
| β | 75.652 ± 0.001° |
| γ | 80.361 ± 0.001° |
| Cell volume | 767.94 ± 0.04 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 | 0.0236 |
| Residual factor for significantly intense reflections | 0.0222 |
| Weighted residual factors for significantly intense reflections | 0.0563 |
| Weighted residual factors for all reflections included in the refinement | 0.0572 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.083 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301806 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 2/23 Each referenced PubChem compound corresponds to the full crystal structure. |
2233084.cif 2233084.hkl |
| 181252 | 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 2/23/30. |
2233084.cif 2233084.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. |
2233084.cif 2233084.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2233084.cif 2233084.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. | 2233084.cif 2233084.hkl |
| 34292 | 2012-02-14 | hkl/ Adding Fobs data for the recently deposited IUCr structures. |
2233084.cif 2233084.hkl |
| 32136 | 2012-02-08 | ../uploads/cif-deposit/cod/cif Adding structures of 2233084 via cif-deposit CGI script. |
2233084.cif |
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Users of the data should acknowledge the original authors of the
structural data.