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Information card for entry 4510091
Preview
| Coordinates | 4510091.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C15 H19 N3 O4 |
|---|---|
| Calculated formula | C15 H19 N3 O4 |
| SMILES | COCc1cnc(c(c1)C(=O)O)C1=N[C@@](C(=O)N1)(C)C(C)C |
| 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 | 7.262 ± 0.002 Å |
| b | 7.837 ± 0.001 Å |
| c | 27.115 ± 0.002 Å |
| α | 90° |
| β | 96.43 ± 0.02° |
| γ | 90° |
| Cell volume | 1533.5 ± 0.5 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 4 |
| Hermann-Mauguin space group symbol | P 1 21 1 |
| Hall space group symbol | P 2yb |
| Residual factor for all reflections | 0.0539 |
| Residual factor for significantly intense reflections | 0.0472 |
| Weighted residual factors for significantly intense reflections | 0.1009 |
| Weighted residual factors for all reflections included in the refinement | 0.1054 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.034 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| 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. |
4510091.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. |
4510091.cif |
| 106316 | 2014-03-15 | cif/ Adding structures of 4510091 via cif-deposit CGI script. |
4510091.cif |
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Users of the data should acknowledge the original authors of the
structural data.