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Information card for entry 2240971
Preview
| Coordinates | 2240971.cif |
|---|---|
| Structure factors | 2240971.hkl |
| Original IUCr paper | HTML |
| External links | PubChem |
| Chemical name | 5-Chloro-2-(2-fluorophenyl)-3-methylsulfinyl-1-benzofuran |
|---|---|
| Formula | C15 H10 Cl F O2 S |
| Calculated formula | C15 H10 Cl F O2 S |
| SMILES | Clc1cc2c(S(=O)C)c(oc2cc1)c1c(F)cccc1 |
| Title of publication | Crystal structure of 5-chloro-2-(2-fluorophenyl)-3-methylsulfinyl-1-benzofuran |
| Authors of publication | Choi, Hong Dae; Lee, Uk |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2015 |
| Journal volume | 71 |
| Journal issue | 8 |
| Pages of publication | o621 - o622 |
| a | 7.9626 ± 0.0001 Å |
| b | 8.3518 ± 0.0001 Å |
| c | 10.7127 ± 0.0002 Å |
| α | 92.758 ± 0.001° |
| β | 95.509 ± 0.001° |
| γ | 112.373 ± 0.001° |
| Cell volume | 652.967 ± 0.017 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 | 0.0323 |
| Residual factor for significantly intense reflections | 0.0299 |
| Weighted residual factors for significantly intense reflections | 0.0786 |
| Weighted residual factors for all reflections included in the refinement | 0.0806 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.045 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301807 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 2/24 Each referenced PubChem compound corresponds to the full crystal structure. |
2240971.cif 2240971.hkl |
| 181909 | 2016-04-06 | hkl/2/24/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/24/09 |
2240971.cif 2240971.hkl |
| 153028 | 2015-08-07 | cif/ hkl/ Adding structures of 2240971 via cif-deposit CGI script. |
2240971.cif 2240971.hkl |
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Users of the data should acknowledge the original authors of the
structural data.