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Information card for entry 2239671
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| Coordinates | 2239671.cif |
|---|---|
| Structure factors | 2239671.hkl |
| Original IUCr paper | HTML |
| Chemical name | 3-(4-Fluorophenylsulfinyl)-2,4,5,6-tetramethyl-1-benzofuran |
|---|---|
| Formula | C18 H17 F O2 S |
| Calculated formula | C18 H17 F O2 S |
| SMILES | S(=O)(c1c2c(c(c(cc2oc1C)C)C)C)c1ccc(F)cc1 |
| Title of publication | 3-(4-Fluorophenylsulfinyl)-2,4,5,6-tetramethyl-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 | 7 |
| Pages of publication | o830 |
| a | 7.8869 ± 0.0002 Å |
| b | 11.0042 ± 0.0002 Å |
| c | 17.5181 ± 0.0004 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 1520.38 ± 0.06 Å3 |
| Cell temperature | 173 ± 2 K |
| Ambient diffraction temperature | 173 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 33 |
| Hermann-Mauguin space group symbol | P n a 21 |
| Hall space group symbol | P 2c -2n |
| Residual factor for all reflections | 0.0436 |
| Residual factor for significantly intense reflections | 0.0383 |
| Weighted residual factors for significantly intense reflections | 0.0912 |
| Weighted residual factors for all reflections included in the refinement | 0.0941 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.051 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181896 (current) | 2016-04-06 | hkl/2/23/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/23/96. |
2239671.cif 2239671.hkl |
| 181315 | 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 2/23/96. |
2239671.cif 2239671.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. |
2239671.cif 2239671.hkl |
| 118108 | 2014-06-26 | cif/ hkl/ Adding structures of 2239671 via cif-deposit CGI script. |
2239671.cif 2239671.hkl |
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Users of the data should acknowledge the original authors of the
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