Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 2231674
Preview
| Coordinates | 2231674.cif |
|---|---|
| Structure factors | 2231674.hkl |
| Original IUCr paper | HTML |
| Chemical name | 5-(4-Fluorophenyl)-2-methyl-3-methylsulfinyl-1-benzofuran |
|---|---|
| Formula | C16 H13 F O2 S |
| Calculated formula | C16 H13 F O2 S |
| SMILES | S(=O)(c1c2cc(ccc2oc1C)c1ccc(F)cc1)C |
| Title of publication | 5-(4-Fluorophenyl)-2-methyl-3-methylsulfinyl-1-benzofuran |
| Authors of publication | Seo, Pil Ja; Choi, Hong Dae; Son, Byeng Wha; Lee, Uk |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2011 |
| Journal volume | 67 |
| Journal issue | 9 |
| Pages of publication | o2242 |
| a | 15.101 ± 0.005 Å |
| b | 5.315 ± 0.0016 Å |
| c | 17.317 ± 0.005 Å |
| α | 90° |
| β | 93.606 ± 0.005° |
| γ | 90° |
| Cell volume | 1387.1 ± 0.7 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 | 0.0749 |
| Residual factor for significantly intense reflections | 0.049 |
| Weighted residual factors for significantly intense reflections | 0.1229 |
| Weighted residual factors for all reflections included in the refinement | 0.1369 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.049 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181238 (current) | 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 2/23/16. |
2231674.cif 2231674.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. |
2231674.cif 2231674.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2231674.cif 2231674.hkl |
| 88064 | 2013-08-29 | Adding _cod_database_fobs_code data item to all COD CIFs that have Fobs deposited and did not have this data item yet. | 2231674.cif 2231674.hkl |
| 27934 | 2011-10-07 | hkl/ Ading Fonst files assigned to the recently deposited IUCr coordinates. |
2231674.cif 2231674.hkl |
| 27805 | 2011-10-07 | ../uploads/cif-deposit/cod/cif Adding structures of 2231674 via cif-deposit CGI script. |
2231674.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.