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Information card for entry 2239342
Preview
| Coordinates | 2239342.cif |
|---|---|
| Structure factors | 2239342.hkl |
| Original IUCr paper | HTML |
| External links | PubChem |
| Chemical name | 5-Bromo-2,7-dimethyl-3-(3-methylphenylsulfonyl)-1-benzofuran |
|---|---|
| Formula | C17 H15 Br O3 S |
| Calculated formula | C17 H15 Br O3 S |
| SMILES | Cc1cccc(c1)S(=O)(=O)c1c(C)oc2c1cc(Br)cc2C |
| Title of publication | 5-Bromo-2,7-dimethyl-3-(3-methylphenylsulfonyl)-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 | 5 |
| Pages of publication | o567 |
| a | 8.8813 ± 0.0003 Å |
| b | 6.5976 ± 0.0002 Å |
| c | 26.5044 ± 0.0008 Å |
| α | 90° |
| β | 97.635 ± 0.001° |
| γ | 90° |
| Cell volume | 1539.26 ± 0.08 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for all reflections | 0.0414 |
| Residual factor for significantly intense reflections | 0.0307 |
| Weighted residual factors for significantly intense reflections | 0.0746 |
| Weighted residual factors for all reflections included in the refinement | 0.0805 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.065 |
| 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. |
2239342.cif 2239342.hkl |
| 181893 | 2016-04-06 | hkl/2/23/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/23/93. |
2239342.cif 2239342.hkl |
| 181312 | 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 2/23/93. |
2239342.cif 2239342.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. |
2239342.cif 2239342.hkl |
| 109625 | 2014-04-17 | cif/ hkl/ Adding structures of 2239342 via cif-deposit CGI script. |
2239342.cif 2239342.hkl |
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Users of the data should acknowledge the original authors of the
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