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Information card for entry 4505834
Preview
| Coordinates | 4505834.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Chemical name | (S)-2-(2,4,5-Trichloroanilino)propionic Acid, (R)-2-(2,4,5-Trichlorophenoxy)propionic Acid |
|---|---|
| Formula | C18 H15 Cl6 N O5 |
| Calculated formula | C18 H15 Cl6 N O5 |
| SMILES | Clc1c(O[C@@H](C(=O)O)C)cc(Cl)c(Cl)c1.Clc1c(N[C@H](C(=O)O)C)cc(Cl)c(Cl)c1 |
| Title of publication | Structural Studies of Enantiomers, Racemates, and Quasiracemates. 2-(2,4,5-Trichloroanilino)propanoic Acid and 2-(2,4,5-Trichlorophenoxy)propanoic Acid |
| Authors of publication | Fomulu, Shella L.; Hendi, Mukta S.; Davis, Raymond E.; Wheeler, Kraig A. |
| Journal of publication | Crystal Growth & Design |
| Year of publication | 2002 |
| Journal volume | 2 |
| Journal issue | 6 |
| Pages of publication | 637 |
| a | 7.246 ± 0.002 Å |
| b | 7.277 ± 0.002 Å |
| c | 10.92 ± 0.003 Å |
| α | 98.547 ± 0.015° |
| β | 104.75 ± 0.02° |
| γ | 101.442 ± 0.016° |
| Cell volume | 533.6 ± 0.3 Å3 |
| Cell temperature | 298 ± 2 K |
| Ambient diffraction temperature | 298 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 1 |
| Hermann-Mauguin space group symbol | P 1 |
| Hall space group symbol | P 1 |
| Residual factor for all reflections | 0.0637 |
| Residual factor for significantly intense reflections | 0.0386 |
| Weighted residual factors for significantly intense reflections | 0.0842 |
| Weighted residual factors for all reflections included in the refinement | 0.0956 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.029 |
| 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. |
4505834.cif |
| 179594 | 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 4/50/58. |
4505834.cif |
| 120110 | 2014-07-12 | Adding DOIs to range 4/50 structures. | 4505834.cif |
| 53949 | 2012-04-20 | cif/ Adding structures of 4505831, 4505832, 4505833, 4505834 via cif-deposit CGI script. |
4505834.cif |
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