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Information card for entry 2240226
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| Coordinates | 2240226.cif |
|---|---|
| Structure factors | 2240226.hkl |
| Original IUCr paper | HTML |
| External links | PubChem |
| Common name | Propaquizafop |
|---|---|
| Chemical name | 2-(Propan-2-ylideneaminooxy)ethyl (<i>R</i>)-2-[4-(6-chloroquinoxalin-2-yloxy)phenoxy]propionate |
| Formula | C22 H22 Cl N3 O5 |
| Calculated formula | C22 H22 Cl N3 O5 |
| SMILES | Clc1ccc2nc(Oc3ccc(O[C@@H](C(=O)OCCON=C(C)C)C)cc3)cnc2c1 |
| Title of publication | Crystal structure of propaquizafop |
| Authors of publication | Jeon, Youngeun; Kim, Jineun; Lee, Sangjin; Kim, Tae Ho |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2014 |
| Journal volume | 70 |
| Journal issue | 12 |
| Pages of publication | o1266 - o1267 |
| a | 4.6205 ± 0.0002 Å |
| b | 21.9423 ± 0.001 Å |
| c | 21.1737 ± 0.001 Å |
| α | 90° |
| β | 93.263 ± 0.002° |
| γ | 90° |
| Cell volume | 2143.2 ± 0.17 Å3 |
| Cell temperature | 173 ± 2 K |
| Ambient diffraction temperature | 173 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 4 |
| Hermann-Mauguin space group symbol | P 1 21 1 |
| Hall space group symbol | P 2yb |
| Residual factor for all reflections | 0.0883 |
| Residual factor for significantly intense reflections | 0.0537 |
| Weighted residual factors for significantly intense reflections | 0.0925 |
| Weighted residual factors for all reflections included in the refinement | 0.1031 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.992 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301807 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 2/24 Each referenced PubChem compound corresponds to the full crystal structure. |
2240226.cif 2240226.hkl |
| 181902 | 2016-04-06 | hkl/2/24/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/24/02 |
2240226.cif 2240226.hkl |
| 181322 | 2016-04-03 | hkl/2/24/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/24/02. |
2240226.cif 2240226.hkl |
| 176809 | 2016-02-21 | cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 2. |
2240226.cif 2240226.hkl |
| 127501 | 2014-11-19 | cif/ hkl/ Adding structures of 2240226 via cif-deposit CGI script. |
2240226.cif 2240226.hkl |
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Users of the data should acknowledge the original authors of the
structural data.