Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 4507810
Preview
| Coordinates | 4507810.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | ChemSpider; PubChem |
| Chemical name | 6-[(5-Chloro-2-{[(4-chloro-2-fluorophenyl)methyl]oxy}phenyl)methyl]- 2-pyridinecarboxylic acid |
|---|---|
| Formula | C20 H14 Cl2 F N O3 |
| Calculated formula | C20 H14 Cl2 F N O3 |
| SMILES | n1c(cccc1Cc1c(ccc(c1)Cl)OCc1c(cc(cc1)Cl)F)C(=O)O |
| Title of publication | Evaluating a Crystal Energy Landscape in the Context of Industrial Polymorph Screening |
| Authors of publication | Ismail, Salima Z.; Anderton, Clare L.; Copley, Royston C. B.; Price, Louise S.; Price, Sarah L. |
| Journal of publication | Crystal Growth & Design |
| Year of publication | 2013 |
| Journal volume | 13 |
| Journal issue | 6 |
| Pages of publication | 2396 |
| a | 7.8537 ± 0.0006 Å |
| b | 7.9722 ± 0.0005 Å |
| c | 16.0328 ± 0.0018 Å |
| α | 81.018 ± 0.009° |
| β | 77.284 ± 0.008° |
| γ | 66.562 ± 0.005° |
| Cell volume | 895.78 ± 0.14 Å3 |
| Cell temperature | 150 ± 2 K |
| Ambient diffraction temperature | 150 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0743 |
| Residual factor for significantly intense reflections | 0.0384 |
| Weighted residual factors for significantly intense reflections | 0.0764 |
| Weighted residual factors for all reflections included in the refinement | 0.0888 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.027 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301842 (current) | 2025-08-21 | Add cross-references to PubChem compounds in COD range 4/50/ Each referenced PubChem compound corresponds to the full crystal structure. |
4507810.cif |
| 201982 | 2017-10-13 | cif/ Marking COD entries in range 4 that are known to be related to ChemSpider entries using the _cod_related_entry data loop. |
4507810.cif |
| 179614 | 2016-03-24 | cif/4/50/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/50/78. |
4507810.cif |
| 87090 | 2013-07-14 | cif/ Adding structures of 4507810, 4507811, 4507812 via cif-deposit CGI script. |
4507810.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.