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Information card for entry 1502252
Preview
| Coordinates | 1502252.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C14 H15 N O3 |
|---|---|
| Calculated formula | C14 H15 N O3 |
| SMILES | O(C(=O)N1O[C@H]2C=C[C@@H]1CC2)Cc1ccccc1.O(C(=O)N1O[C@@H]2C=C[C@H]1CC2)Cc1ccccc1 |
| Title of publication | Copper(II)-catalyzed room temperature aerobic oxidation of hydroxamic acids and hydrazides to acyl-nitroso and azo intermediates, and their Diels-Alder trapping. |
| Authors of publication | Chaiyaveij, Duangduan; Cleary, Leah; Batsanov, Andrei S.; Marder, Todd B.; Shea, Kenneth J.; Whiting, Andrew |
| Journal of publication | Organic letters |
| Year of publication | 2011 |
| Journal volume | 13 |
| Journal issue | 13 |
| Pages of publication | 3442 - 3445 |
| a | 6.0126 ± 0.0003 Å |
| b | 10.4102 ± 0.0005 Å |
| c | 10.6716 ± 0.0005 Å |
| α | 65.453 ± 0.006° |
| β | 88.454 ± 0.006° |
| γ | 84.712 ± 0.007° |
| Cell volume | 604.96 ± 0.06 Å3 |
| Cell temperature | 120 ± 2 K |
| Ambient diffraction temperature | 120 ± 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 | 0.0436 |
| Residual factor for significantly intense reflections | 0.0407 |
| Weighted residual factors for significantly intense reflections | 0.1122 |
| Weighted residual factors for all reflections included in the refinement | 0.1154 |
| 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 |
|---|---|---|---|
| 301775 (current) | 2025-08-18 | Add cross-references to PubChem compounds in COD range 1/50 Each referenced PubChem compound corresponds to the full crystal structure. |
1502252.cif |
| 176729 | 2016-02-18 | cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1. |
1502252.cif |
| 91932 | 2013-12-28 | cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs. |
1502252.cif |
| 35911 | 2012-02-28 | cif/ Reorganising ranges 1, 3, 5, 6 and 8 into a prefix-directory tree. |
1502252.cif |
| 35559 | 2012-02-26 | ../uploads/cif-deposit/cod/cif Adding structures of 1502252, 1502253 via cif-deposit CGI script. |
1502252.cif |
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