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Information card for entry 1514533
Preview
| Coordinates | 1514533.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C27 H23 Br2 N O6 |
|---|---|
| Calculated formula | C27 H23 Br2 N O6 |
| SMILES | Brc1ccc(cc1)C(=O)OC(c1ccc(Br)cc1)=NO[C@@](C(=O)C)(C(=O)Oc1c(cccc1C)C)C |
| Title of publication | Electrophilic α-oxygenation reaction of β-ketoesters using N-hydroxycarbamates: control of the ambident reactivity of nitrosoformate intermediates |
| Authors of publication | Frazier, Charles P.; Sandoval, David; Palmer, Leoni I.; Read de Alaniz, Javier |
| Journal of publication | Chemical Science |
| Year of publication | 2013 |
| Journal volume | 4 |
| Journal issue | 10 |
| Pages of publication | 3857 |
| a | 6.939 ± 0.004 Å |
| b | 18.9 ± 0.009 Å |
| c | 19.529 ± 0.011 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 2561 ± 2 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 5 |
| 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 | 0.2205 |
| Residual factor for significantly intense reflections | 0.0951 |
| Weighted residual factors for significantly intense reflections | 0.1869 |
| Weighted residual factors for all reflections included in the refinement | 0.2325 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.962 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301776 (current) | 2025-08-18 | Add cross-references to PubChem compounds in COD range 1/51 Each referenced PubChem compound corresponds to the full crystal structure. |
1514533.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. |
1514533.cif |
| 110175 | 2014-04-18 | cif/ Adding structures of 1514533, 1514534 via cif-deposit CGI script. |
1514533.cif |
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Users of the data should acknowledge the original authors of the
structural data.