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Information card for entry 2240061
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| Coordinates | 2240061.cif |
|---|---|
| Structure factors | 2240061.hkl |
| Original IUCr paper | HTML |
| External links | PubChem |
| Chemical name | 3-(4-Bromophenylsulfonyl)-2,5,6-trimethyl-1-benzofuran |
|---|---|
| Formula | C17 H15 Br O3 S |
| Calculated formula | C17 H15 Br O3 S |
| SMILES | Brc1ccc(S(=O)(=O)c2c3cc(c(cc3oc2C)C)C)cc1 |
| Title of publication | Crystal structure of 3-(4-bromophenylsulfonyl)-2,5,6-trimethyl-1-benzofuran |
| Authors of publication | Choi, Hong Dae; Lee, Uk |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2014 |
| Journal volume | 70 |
| Journal issue | 11 |
| Pages of publication | 325 - 327 |
| a | 11.3395 ± 0.0003 Å |
| b | 8.0093 ± 0.0002 Å |
| c | 9.0439 ± 0.0002 Å |
| α | 90° |
| β | 108.8 ± 0.001° |
| γ | 90° |
| Cell volume | 777.56 ± 0.03 Å3 |
| Cell temperature | 173 ± 2 K |
| Ambient diffraction temperature | 173 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 7 |
| Hermann-Mauguin space group symbol | P 1 c 1 |
| Hall space group symbol | P -2yc |
| Residual factor for all reflections | 0.0275 |
| Residual factor for significantly intense reflections | 0.0241 |
| Weighted residual factors for significantly intense reflections | 0.0547 |
| Weighted residual factors for all reflections included in the refinement | 0.0558 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.999 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301807 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 2/24 Each referenced PubChem compound corresponds to the full crystal structure. |
2240061.cif 2240061.hkl |
| 181900 | 2016-04-06 | hkl/2/24/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/24/00 |
2240061.cif 2240061.hkl |
| 181320 | 2016-04-03 | hkl/2/24/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/24/00. |
2240061.cif 2240061.hkl |
| 176809 | 2016-02-21 | cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 2. |
2240061.cif 2240061.hkl |
| 125273 | 2014-10-12 | cif/ hkl/ Adding structures of 2240061 via cif-deposit CGI script. |
2240061.cif 2240061.hkl |
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Users of the data should acknowledge the original authors of the
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