Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 2235473
Preview
| Coordinates | 2235473.cif |
|---|---|
| Structure factors | 2235473.hkl |
| Original IUCr paper | HTML |
| External links | PubChem |
| Chemical name | 4-(3-Fluoroanilino)thieno[2,3-<i>b</i>]pyridine-6-carboxylic acid |
|---|---|
| Formula | C14 H9 F N2 O2 S |
| Calculated formula | C14 H9 F N2 O2 S |
| SMILES | Fc1cccc(c1)Nc1c(cnc2c1ccs2)C(=O)O |
| Title of publication | 4-(3-Fluoroanilino)thieno[2,3-<i>b</i>]pyridine-6-carboxylic acid |
| Authors of publication | Pinheiro, Luiz C. S.; Bernardino, Alice M. R.; Wardell, Solange M. S. V.; Wardell, James L.; Tiekink, Edward R. T. |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2012 |
| Journal volume | 68 |
| Journal issue | 7 |
| Pages of publication | o2217 - o2218 |
| a | 17.0666 ± 0.0006 Å |
| b | 8.7147 ± 0.0003 Å |
| c | 7.9931 ± 0.0002 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 1188.82 ± 0.07 Å3 |
| Cell temperature | 120 ± 2 K |
| Ambient diffraction temperature | 120 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 33 |
| Hermann-Mauguin space group symbol | P n a 21 |
| Hall space group symbol | P 2c -2n |
| Residual factor for all reflections | 0.0432 |
| Residual factor for significantly intense reflections | 0.0353 |
| Weighted residual factors for significantly intense reflections | 0.0841 |
| Weighted residual factors for all reflections included in the refinement | 0.0872 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.063 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| 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. |
2235473.cif 2235473.hkl |
| 181276 | 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 2/23/54. |
2235473.cif 2235473.hkl |
| 176432 | 2016-02-14 | cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries. |
2235473.cif 2235473.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2235473.cif 2235473.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. | 2235473.cif 2235473.hkl |
| 66590 | 2012-09-11 | hkl/ Adding assigned .htl files for the most recent IUCr data depositions. |
2235473.cif 2235473.hkl |
| 63942 | 2012-08-10 | cif/ Adding structures of 2235473 via cif-deposit CGI script. |
2235473.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.