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Information card for entry 4028530
Preview
| Coordinates | 4028530.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C16 H23 N O8 |
|---|---|
| Calculated formula | C16 H23 N O8 |
| SMILES | CC(=O)O[C@@H]1C=C([C@@H](OC2CCCCC2)O[C@@H]1COC(=O)C)N(=O)=O |
| Title of publication | Synthesis of 2-Nitroglycals from Glycals Using the Tetrabutylammonium Nitrate-Trifluoroacetic Anhydride-Triethylamine Reagent System and Base-Catalyzed Ferrier Rearrangement of Acetylated 2-Nitroglycals |
| Authors of publication | Suresh Dharuman; Preeti Gupta; Pavan K. Kancharla; Yashwant D. Vankar |
| Journal of publication | Journal of Organic Chemistry |
| Year of publication | 2013 |
| Journal volume | 78 |
| Pages of publication | 8442 - 8450 |
| a | 5.4454 ± 0.0015 Å |
| b | 8.372 ± 0.002 Å |
| c | 9.793 ± 0.003 Å |
| α | 84.238 ± 0.005° |
| β | 83.54 ± 0.004° |
| γ | 78.233 ± 0.005° |
| Cell volume | 432.9 ± 0.2 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 1 |
| Hermann-Mauguin space group symbol | P 1 |
| Hall space group symbol | P 1 |
| Residual factor for all reflections | 0.0687 |
| Residual factor for significantly intense reflections | 0.0507 |
| Weighted residual factors for significantly intense reflections | 0.1065 |
| Weighted residual factors for all reflections included in the refinement | 0.1438 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.111 |
| 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. |
4028530.cif |
| 176467 | 2016-02-16 | cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 4. |
4028530.cif |
| 94728 | 2014-01-27 | cif/ Adding structures of 4028530 via cif-deposit CGI script. |
4028530.cif |
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Users of the data should acknowledge the original authors of the
structural data.