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Information card for entry 4509257
Preview
| Coordinates | 4509257.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Chemical name | 2-[4-[2-(4-chlorobenzamide)ethyl]phenoxy]-2-methylpropanoic acid |
|---|---|
| Formula | C19 H20 Cl N O4 |
| Calculated formula | C19 H20 Cl N O4 |
| SMILES | c1(ccc(cc1)C(=O)NCCc1ccc(cc1)OC(C)(C)C(=O)O)Cl |
| Title of publication | Concomitant Polymorphs of the Antihyperlipoproteinemic Bezafibrate |
| Authors of publication | Lemmerer, Andreas; Báthori, Nikoletta B.; Esterhuysen, Catharine; Bourne, Susan A.; Caira, Mino R. |
| Journal of publication | Crystal Growth & Design |
| Year of publication | 2009 |
| Journal volume | 9 |
| Journal issue | 6 |
| Pages of publication | 2646 |
| a | 10.3118 ± 0.0004 Å |
| b | 17.6601 ± 0.0014 Å |
| c | 19.7133 ± 0.0016 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 3589.9 ± 0.4 Å3 |
| Cell temperature | 173 ± 2 K |
| Ambient diffraction temperature | 173 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 19 |
| Hermann-Mauguin space group symbol | P 21 21 21 |
| Hall space group symbol | P 2ac 2ab |
| Residual factor for all reflections | 0.102 |
| Residual factor for significantly intense reflections | 0.044 |
| Weighted residual factors for significantly intense reflections | 0.0756 |
| Weighted residual factors for all reflections included in the refinement | 0.091 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.979 |
| 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. |
4509257.cif |
| 179628 | 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 4/50/92. |
4509257.cif |
| 97184 | 2014-01-29 | cif/ Adding structures of 4509257, 4509258 via cif-deposit CGI script. |
4509257.cif |
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Users of the data should acknowledge the original authors of the
structural data.