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Information card for entry 4025978
Preview
| Coordinates | 4025978.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C14 H16 N2 O4 |
|---|---|
| Calculated formula | C14 H16 N2 O4 |
| SMILES | c1(cccc(c1)[C@H]1[C@H]2CCCCCC2=N(O1)=O)N(=O)=O.c1(cccc(c1)[C@@H]1[C@@H]2CCCCCC2=N(O1)=O)N(=O)=O |
| Title of publication | Synthesis of Isoxazoline N-Oxides via [Hydroxy(tosyloxy)iodo]benzene (HTIB)-Mediated Oxidative N-O Coupling |
| Authors of publication | Mustafa J. Raihan; Veerababurao Kavala; Pateliya Mujjamil Habib; Qiao-Zhi Guan; Chun-Wei Kuo; Ching-Fa Yao |
| Journal of publication | Journal of Organic Chemistry |
| Year of publication | 2011 |
| Journal volume | 76 |
| Pages of publication | 424 - 434 |
| a | 6.313 ± 0.0002 Å |
| b | 10.453 ± 0.0003 Å |
| c | 20.321 ± 0.0007 Å |
| α | 90.038 ± 0.001° |
| β | 90.026 ± 0.001° |
| γ | 90.037 ± 0.002° |
| Cell volume | 1340.98 ± 0.07 Å3 |
| Cell temperature | 200 ± 2 K |
| Ambient diffraction temperature | 200 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0632 |
| Residual factor for significantly intense reflections | 0.0431 |
| Weighted residual factors for significantly intense reflections | 0.1232 |
| Weighted residual factors for all reflections included in the refinement | 0.1461 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.062 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301812 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 4/02/ Each referenced PubChem compound corresponds to the full crystal structure. |
4025978.cif |
| 178438 | 2016-03-21 | cif/4/02/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/02/59. |
4025978.cif |
| 91935 | 2013-12-29 | cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs. |
4025978.cif |
| 37387 | 2012-03-02 | ../uploads/cif-deposit/cod/cif Adding structures of 4025978 via cif-deposit CGI script. |
4025978.cif |
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Users of the data should acknowledge the original authors of the
structural data.