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Information card for entry 7110501
Preview
| Coordinates | 7110501.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Chemical name | (2R,3S,3aS,4S,6S)-6-[(4-methoxybenzyl)oxy]-3-nitro-2,4- diphenylperhydroisoxazolo[2,3-b][1,2]oxazine |
|---|---|
| Formula | C26 H26 N2 O6 |
| Calculated formula | C26 H26 N2 O6 |
| SMILES | O1N2O[C@@H](OCc3ccc(OC)cc3)C[C@H]([C@@H]2[C@H](N(=O)=O)[C@H]1c1ccccc1)c1ccccc1.O1N2O[C@H](OCc3ccc(OC)cc3)C[C@@H]([C@H]2[C@@H](N(=O)=O)[C@@H]1c1ccccc1)c1ccccc1 |
| Title of publication | A simple entry towards novel bi- and tricyclic N-oxy-β-lactams by high pressure promoted tandem [4 + 2]/[3 + 2] cycloadditions of enol ethers and β-nitrostyrene |
| Authors of publication | Kuster, George J.; Kalmoua, Faysal; Scheeren, Hans W.; de Gelder, Rene |
| Journal of publication | Chemical Communications |
| Year of publication | 1999 |
| Journal issue | 9 |
| Pages of publication | 855 |
| a | 8.9646 ± 0.0006 Å |
| b | 9.4791 ± 0.0008 Å |
| c | 14.7752 ± 0.0004 Å |
| α | 95.628 ± 0.005° |
| β | 100.851 ± 0.005° |
| γ | 103.968 ± 0.006° |
| Cell volume | 1182.99 ± 0.14 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 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 | 0.0478 |
| Residual factor for significantly intense reflections | 0.0422 |
| Weighted residual factors for all reflections | 0.1169 |
| Weighted residual factors for significantly intense reflections | 0.1113 |
| Weighted residual factors for all reflections included in the refinement | 0.1169 |
| Goodness-of-fit parameter for all reflections | 1.037 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.037 |
| Diffraction radiation wavelength | 1.54184 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 180219 (current) | 2016-03-26 | cif/7/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/11/05. |
7110501.cif |
| 95283 | 2014-01-28 | cif/ Adding structures of 7110500, 7110501 via cif-deposit CGI script. |
7110501.cif |
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