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Information card for entry 2240012
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| Coordinates | 2240012.cif |
|---|---|
| Structure factors | 2240012.hkl |
| Original IUCr paper | HTML |
| Chemical name | 2-Ethyl-3-(4-fluorophenylsulfonyl)-5,7-dimethyl-1-benzofuran |
|---|---|
| Formula | C18 H17 F O3 S |
| Calculated formula | C18 H17 F O3 S |
| SMILES | S(=O)(=O)(c1c2cc(cc(c2oc1CC)C)C)c1ccc(F)cc1 |
| Title of publication | Crystal structure of 2-ethyl-3-(4-fluorophenylsulfonyl)-5,7-dimethyl-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 | 10 |
| Pages of publication | 249 - 251 |
| a | 8.8756 ± 0.0002 Å |
| b | 9.3917 ± 0.0002 Å |
| c | 11.0284 ± 0.0002 Å |
| α | 65.735 ± 0.001° |
| β | 80.735 ± 0.001° |
| γ | 71.145 ± 0.001° |
| Cell volume | 792.68 ± 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 | 0.0418 |
| Residual factor for significantly intense reflections | 0.0373 |
| Weighted residual factors for significantly intense reflections | 0.1044 |
| Weighted residual factors for all reflections included in the refinement | 0.1081 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.065 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181900 (current) | 2016-04-06 | hkl/2/24/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/24/00 |
2240012.cif 2240012.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. |
2240012.cif 2240012.hkl |
| 176432 | 2016-02-14 | cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries. |
2240012.cif 2240012.hkl |
| 124358 | 2014-09-28 | cif/ hkl/ Adding structures of 2240012 via cif-deposit CGI script. |
2240012.cif 2240012.hkl |
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Users of the data should acknowledge the original authors of the
structural data.