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Information card for entry 2239588
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| Coordinates | 2239588.cif |
|---|---|
| Structure factors | 2239588.hkl |
| Original IUCr paper | HTML |
| External links | PubChem |
| Chemical name | 5-Cyclohexyl-2-methyl-3-(3-methylphenylsulfinyl)-1-benzofuran |
|---|---|
| Formula | C22 H24 O2 S |
| Calculated formula | C22 H24 O2 S |
| SMILES | S(=O)(c1c2cc(ccc2oc1C)C1CCCCC1)c1cc(ccc1)C |
| Title of publication | 5-Cyclohexyl-2-methyl-3-(3-methylphenylsulfinyl)-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 | 6 |
| Pages of publication | o690 |
| a | 8.8562 ± 0.0002 Å |
| b | 10.3095 ± 0.0002 Å |
| c | 11.1248 ± 0.0002 Å |
| α | 91.147 ± 0.001° |
| β | 113.425 ± 0.001° |
| γ | 98.036 ± 0.001° |
| Cell volume | 919.66 ± 0.03 Å3 |
| Cell temperature | 173 ± 2 K |
| Ambient diffraction temperature | 173 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0503 |
| Residual factor for significantly intense reflections | 0.043 |
| Weighted residual factors for significantly intense reflections | 0.1082 |
| Weighted residual factors for all reflections included in the refinement | 0.1129 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.033 |
| 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. |
2239588.cif 2239588.hkl |
| 181895 | 2016-04-06 | hkl/2/23/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/23/95. |
2239588.cif 2239588.hkl |
| 181314 | 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 2/23/95. |
2239588.cif 2239588.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. |
2239588.cif 2239588.hkl |
| 114128 | 2014-05-22 | cif/ hkl/ Adding structures of 2239588 via cif-deposit CGI script. |
2239588.cif 2239588.hkl |
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Users of the data should acknowledge the original authors of the
structural data.