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Information card for entry 2240087
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| Coordinates | 2240087.cif |
|---|---|
| Structure factors | 2240087.hkl |
| Original IUCr paper | HTML |
| Chemical name | 2-(3-Fluorophenyl)-5-iodo-3-methylsulfinyl-1-benzofuran |
|---|---|
| Formula | C15 H10 F I O2 S |
| Calculated formula | C15 H10 F I O2 S |
| SMILES | Ic1cc2c(c(c3cccc(F)c3)oc2cc1)S(=O)C |
| Title of publication | Crystal structure of 2-(3-fluorophenyl)-5-iodo-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 | o1169 |
| a | 8.1348 ± 0.0003 Å |
| b | 8.6378 ± 0.0003 Å |
| c | 10.835 ± 0.0004 Å |
| α | 86.063 ± 0.001° |
| β | 82.088 ± 0.001° |
| γ | 66.408 ± 0.001° |
| Cell volume | 690.99 ± 0.04 Å3 |
| Cell temperature | 173 ± 2 K |
| Ambient diffraction temperature | 173 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.024 |
| Residual factor for significantly intense reflections | 0.0213 |
| Weighted residual factors for significantly intense reflections | 0.0525 |
| Weighted residual factors for all reflections included in the refinement | 0.0537 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.05 |
| 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 |
2240087.cif 2240087.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. |
2240087.cif 2240087.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. |
2240087.cif 2240087.hkl |
| 125554 | 2014-10-19 | cif/ hkl/ Adding structures of 2240087 via cif-deposit CGI script. |
2240087.cif 2240087.hkl |
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Users of the data should acknowledge the original authors of the
structural data.