Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 2237805
Preview
| Coordinates | 2237805.cif |
|---|---|
| Structure factors | 2237805.hkl |
| Original IUCr paper | HTML |
| External links | PubChem |
| Chemical name | 2-(2-Fluorophenyl)-3-methylsulfanyl-5-phenyl-1-benzofuran |
|---|---|
| Formula | C21 H15 F O S |
| Calculated formula | C21 H15 F O S |
| SMILES | CSc1c(oc2c1cc(cc2)c1ccccc1)c1ccccc1F |
| Title of publication | 2-(2-Fluorophenyl)-3-methylsulfanyl-5-phenyl-1-benzofuran |
| Authors of publication | Choi, Hong Dae; Seo, Pil Ja; Lee, Uk |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2013 |
| Journal volume | 69 |
| Journal issue | 5 |
| Pages of publication | o721 |
| a | 11.1257 ± 0.0002 Å |
| b | 7.4232 ± 0.0001 Å |
| c | 19.4212 ± 0.0003 Å |
| α | 90° |
| β | 97.319 ± 0.001° |
| γ | 90° |
| Cell volume | 1590.9 ± 0.04 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/n 1 |
| Hall space group symbol | -P 2yn |
| Residual factor for all reflections | 0.0488 |
| Residual factor for significantly intense reflections | 0.037 |
| Weighted residual factors for significantly intense reflections | 0.094 |
| Weighted residual factors for all reflections included in the refinement | 0.1009 |
| 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 |
|---|---|---|---|
| 301806 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 2/23 Each referenced PubChem compound corresponds to the full crystal structure. |
2237805.cif 2237805.hkl |
| 181300 | 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 2/23/78. |
2237805.cif 2237805.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. |
2237805.cif 2237805.hkl |
| 88055 | 2013-08-28 | cod/cif/ (saulius@koala.ibt.lt) Adding the _cod_database_fobs_code links for those COD CIFs that have their Fobs deposited recently. |
2237805.cif 2237805.hkl |
| 88054 | 2013-08-28 | cod/hkl/ (saulius@koala.ibt.lt) Adding Fobs files for the recently deposited IUCr coordinate data. |
2237805.cif 2237805.hkl |
| 86469 | 2013-07-11 | cif/ Adding structures of 2237805 via cif-deposit CGI script. |
2237805.cif |
All data in the COD and the database itself are dedicated to the
public domain and licensed under the
CC0
License
.
Users of the data should acknowledge the original authors of the
structural data.