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Information card for entry 2240088
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| Coordinates | 2240088.cif |
|---|---|
| Structure factors | 2240088.hkl |
| Original IUCr paper | HTML |
| Chemical name | 5-Fluoro-2-(3-fluorophenyl)-3-methylsulfinyl-1-benzofuran |
|---|---|
| Formula | C15 H10 F2 O2 S |
| Calculated formula | C15 H10 F2 O2 S |
| SMILES | S(=O)(c1c2cc(F)ccc2oc1c1cccc(F)c1)C |
| Title of publication | Crystal structure of 5-fluoro-2-(3-fluorophenyl)-3-methylsulfinyl-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 | o1168 |
| a | 8.4826 ± 0.0002 Å |
| b | 16.6307 ± 0.0004 Å |
| c | 9.7493 ± 0.0002 Å |
| α | 90° |
| β | 113.756 ± 0.001° |
| γ | 90° |
| Cell volume | 1258.81 ± 0.05 Å3 |
| Cell temperature | 173 ± 2 K |
| Ambient diffraction temperature | 173 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for all reflections | 0.0417 |
| Residual factor for significantly intense reflections | 0.0363 |
| Weighted residual factors for significantly intense reflections | 0.0945 |
| Weighted residual factors for all reflections included in the refinement | 0.0982 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.032 |
| 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 |
2240088.cif 2240088.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. |
2240088.cif 2240088.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. |
2240088.cif 2240088.hkl |
| 125555 | 2014-10-19 | cif/ hkl/ Adding structures of 2240088 via cif-deposit CGI script. |
2240088.cif 2240088.hkl |
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Users of the data should acknowledge the original authors of the
structural data.