Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 7151748
Preview
| Coordinates | 7151748.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | ChemSpider; PubChem |
| Formula | C11 H5 F4 N O |
|---|---|
| Calculated formula | C11 H5 F4 N O |
| SMILES | c1(c(F)c(F)nc(F)c1F)c1c(O)cccc1 |
| Title of publication | Synthesis of fluorinated fused benzofurans and benzothiophenes: Smiles-type rearrangement and cyclisation of perfluoro(het)aryl ethers and sulfides. |
| Authors of publication | Ponce González, Julia; Edgar, Mark; Elsegood, Mark R. J.; Weaver, George W. |
| Journal of publication | Organic & biomolecular chemistry |
| Year of publication | 2011 |
| Journal volume | 9 |
| Journal issue | 7 |
| Pages of publication | 2294 - 2305 |
| a | 13.0912 ± 0.0007 Å |
| b | 13.0912 ± 0.0007 Å |
| c | 23.1759 ± 0.0012 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 3971.9 ± 0.4 Å3 |
| Cell temperature | 150 ± 2 K |
| Ambient diffraction temperature | 150 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 110 |
| Hermann-Mauguin space group symbol | I 41 c d |
| Hall space group symbol | I 4bw -2c |
| Residual factor for all reflections | 0.0336 |
| Residual factor for significantly intense reflections | 0.0305 |
| Weighted residual factors for significantly intense reflections | 0.0824 |
| Weighted residual factors for all reflections included in the refinement | 0.0849 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.058 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301861 (current) | 2025-08-22 | Add cross-references to PubChem compounds in COD range 7/15/ Each referenced PubChem compound corresponds to the full crystal structure. |
7151748.cif |
| 202017 | 2017-10-14 | cif/ Marking COD entries in range 7 that are known to be related to ChemSpider entries using the _cod_related_entry data loop. |
7151748.cif |
| 180303 | 2016-03-26 | cif/7/15/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/15/17. |
7151748.cif |
| 120443 | 2014-07-15 | Adding 17924 DOIs guessed from source file names. | 7151748.cif |
| 35909 | 2012-02-26 | cif/7/: reorganising range 7 into a prefix-directory tree. | 7151748.cif |
| 21253 | 2011-06-22 | ../uploads/cif-deposit/cod/cif Adding structures of 7151748, 7151749, 7151750, 7151751, 7151752, 7151753, 7151754 via cif-deposit CGI script. |
7151748.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.