Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 2230298
Preview
| Coordinates | 2230298.cif |
|---|---|
| Structure factors | 2230298.hkl |
| Original IUCr paper | HTML |
| Chemical name | 3-(3-Fluorophenylsulfinyl)-2,5,7-trimethyl-1-benzofuran |
|---|---|
| Formula | C17 H15 F O2 S |
| Calculated formula | C17 H15 F O2 S |
| SMILES | S(=O)(c1c2cc(cc(c2oc1C)C)C)c1cc(F)ccc1 |
| Title of publication | 3-(3-Fluorophenylsulfinyl)-2,5,7-trimethyl-1-benzofuran |
| Authors of publication | Choi, Hong Dae; Seo, Pil Ja; Son, Byeng Wha; Lee, Uk |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2011 |
| Journal volume | 67 |
| Journal issue | 6 |
| Pages of publication | o1468 |
| a | 6.2942 ± 0.0002 Å |
| b | 11.1162 ± 0.0004 Å |
| c | 11.8021 ± 0.0006 Å |
| α | 110.701 ± 0.003° |
| β | 100.176 ± 0.003° |
| γ | 103.621 ± 0.002° |
| Cell volume | 719.39 ± 0.06 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.054 |
| Residual factor for significantly intense reflections | 0.0466 |
| Weighted residual factors for significantly intense reflections | 0.1269 |
| Weighted residual factors for all reflections included in the refinement | 0.1326 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.073 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181224 (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 2/23/02. |
2230298.cif 2230298.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. |
2230298.cif 2230298.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2230298.cif 2230298.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. | 2230298.cif 2230298.hkl |
| 26848 | 2011-09-28 | cif/2/, hkl/2/, html/ Reorganising CIFs of the range 2* into the "prefix-directory" tree. |
2230298.cif 2230298.hkl |
| 22560 | 2011-07-04 | hkl/ Adding Fobs files for the recent IUCr data deposition. |
2230298.cif 2230298.hkl |
| 22271 | 2011-07-04 | ../uploads/cif-deposit/cod/cif Adding structures of 2230298 via cif-deposit CGI script. |
2230298.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.