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Information card for entry 2238052
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| Coordinates | 2238052.cif |
|---|---|
| Structure factors | 2238052.hkl |
| Original IUCr paper | HTML |
| External links | PubChem |
| Chemical name | 5-Bromo-2,7-dimethyl-3-(4-methylphenylsulfinyl)-1-benzofuran |
|---|---|
| Formula | C17 H15 Br O2 S |
| Calculated formula | C17 H15 Br O2 S |
| SMILES | Brc1cc2c(S(=O)c3ccc(cc3)C)c(oc2c(c1)C)C |
| Title of publication | 5-Bromo-2,7-dimethyl-3-(4-methylphenylsulfinyl)-1-benzofuran |
| Authors of publication | Choi, Hong Dae; Seo, Pil Ja; Lee, Uk |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2013 |
| Journal volume | 69 |
| Journal issue | 5 |
| Pages of publication | o720 |
| a | 6.1794 ± 0.0006 Å |
| b | 10.057 ± 0.001 Å |
| c | 12.5793 ± 0.0012 Å |
| α | 84.072 ± 0.006° |
| β | 79.738 ± 0.006° |
| γ | 85.471 ± 0.006° |
| Cell volume | 763.67 ± 0.13 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 | 0.0969 |
| Residual factor for significantly intense reflections | 0.0452 |
| Weighted residual factors for significantly intense reflections | 0.0769 |
| Weighted residual factors for all reflections included in the refinement | 0.089 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.035 |
| 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. |
2238052.cif 2238052.hkl |
| 181302 | 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 2/23/80. |
2238052.cif 2238052.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. |
2238052.cif 2238052.hkl |
| 88055 | 2013-08-28 | cod/cif/ (saulius@koala.ibt.lt) Adding the _cod_database_fobs_code links for those COD CIFs that have their Fobs deposited recently. |
2238052.cif 2238052.hkl |
| 88054 | 2013-08-28 | cod/hkl/ (saulius@koala.ibt.lt) Adding Fobs files for the recently deposited IUCr coordinate data. |
2238052.cif 2238052.hkl |
| 86762 | 2013-07-11 | cif/ Adding structures of 2238052 via cif-deposit CGI script. |
2238052.cif |
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Users of the data should acknowledge the original authors of the
structural data.