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Information card for entry 4510090
Preview
| Coordinates | 4510090.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C15 H19 N3 O4 |
|---|---|
| Calculated formula | C15 H19 N3 O4 |
| SMILES | O=C1NC(=NC1(C(C)C)C)c1ncc(cc1C(=O)O)COC |
| Title of publication | Imazamox: A Quest for Polymorphic Modifications of a Chiral and Racemic Herbicide |
| Authors of publication | Braga, Dario; Chelazzi, Laura; Grepioni, Fabrizia; Nanna, Saverio; Rubini, Katia; Curzi, Marco; Giaffreda, Stefano; Saxell, Heidi E.; Bratz, Matthias; Chiodo, Tiziana |
| Journal of publication | Crystal Growth & Design |
| Year of publication | 2014 |
| Journal volume | 14 |
| Journal issue | 3 |
| Pages of publication | 1430 |
| a | 7.2754 ± 0.0011 Å |
| b | 16.048 ± 0.003 Å |
| c | 25.129 ± 0.004 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 2934 ± 0.8 Å3 |
| Cell temperature | 103 ± 2 K |
| Ambient diffraction temperature | 103 ± 2 K |
| Number of distinct elements | 4 |
| 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 | 0.0452 |
| Residual factor for significantly intense reflections | 0.0385 |
| Weighted residual factors for significantly intense reflections | 0.0884 |
| Weighted residual factors for all reflections included in the refinement | 0.0908 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.061 |
| Diffraction radiation wavelength | 1.54178 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301843 (current) | 2025-08-21 | Add cross-references to PubChem compounds in COD range 4/51/ Each referenced PubChem compound corresponds to the full crystal structure. |
4510090.cif |
| 179647 | 2016-03-24 | cif/4/51/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/51/00. |
4510090.cif |
| 106314 | 2014-03-15 | cif/ Adding structures of 4510090 via cif-deposit CGI script. |
4510090.cif |
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Users of the data should acknowledge the original authors of the
structural data.