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Information card for entry 2236950
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| Coordinates | 2236950.cif |
|---|---|
| Structure factors | 2236950.hkl |
| Original IUCr paper | HTML |
| Chemical name | 5-Bromo-2-(4-methylphenyl)-3-methylsulfinyl-1-benzofuran |
|---|---|
| Formula | C16 H13 Br O2 S |
| Calculated formula | C16 H13 Br O2 S |
| SMILES | Brc1cc2c(S(=O)C)c(oc2cc1)c1ccc(cc1)C |
| Title of publication | 5-Bromo-2-(4-methylphenyl)-3-methylsulfinyl-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 | 12 |
| Pages of publication | o3292 |
| a | 8.0922 ± 0.0002 Å |
| b | 8.1401 ± 0.0002 Å |
| c | 11.4535 ± 0.0003 Å |
| α | 92.074 ± 0.002° |
| β | 94.74 ± 0.001° |
| γ | 111.141 ± 0.001° |
| Cell volume | 699.5 ± 0.03 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 | 0.0337 |
| Residual factor for significantly intense reflections | 0.0287 |
| Weighted residual factors for significantly intense reflections | 0.0707 |
| Weighted residual factors for all reflections included in the refinement | 0.0734 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.049 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181291 (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 2/23/69. |
2236950.cif 2236950.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. |
2236950.cif 2236950.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2236950.cif 2236950.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. | 2236950.cif 2236950.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. |
2236950.cif 2236950.hkl |
| 71214 | 2013-01-18 | cif/ Adding structures of 2236950 via cif-deposit CGI script. |
2236950.cif |
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Users of the data should acknowledge the original authors of the
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