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Information card for entry 7117972
Preview
| Coordinates | 7117972.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Common name | hydrazone 5 |
|---|---|
| Formula | C20 H22 N4 O6 |
| Calculated formula | C20 H22 N4 O6 |
| SMILES | O=N(=O)c1c(N/N=C(/C[C@@H]2OCO[C@H]2CCc2ccccc2)C)ccc(c1)N(=O)=O.O=N(=O)c1c(N/N=C(/C[C@H]2OCO[C@@H]2CCc2ccccc2)C)ccc(c1)N(=O)=O |
| Title of publication | Diastereoselective construction of anti-4,5-disubstituted-1,3-dioxolanes via a bismuth-mediated two-component hemiacetal oxa-conjugate addition of gamma-hydroxy-alpha,beta-unsaturated ketones with paraformaldehyde |
| Authors of publication | Aleksandr Grisin; Samuel Oliver; Michael D. Ganton; John Bacsa; P. Andrew Evans |
| Journal of publication | Chem.Commun. |
| Year of publication | 2015 |
| Journal volume | 51 |
| Pages of publication | 15681 |
| a | 18.938 ± 0.006 Å |
| b | 5.258 ± 0.0017 Å |
| c | 20.517 ± 0.007 Å |
| α | 90° |
| β | 108.76 ± 0.005° |
| γ | 90° |
| Cell volume | 1934.5 ± 1.1 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/n 1 |
| Hall space group symbol | -P 2yn |
| Residual factor for all reflections | 0.0987 |
| Residual factor for significantly intense reflections | 0.051 |
| Weighted residual factors for significantly intense reflections | 0.1117 |
| Weighted residual factors for all reflections included in the refinement | 0.1268 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.022 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301857 (current) | 2025-08-22 | Add cross-references to PubChem compounds in COD range 7/11/ Each referenced PubChem compound corresponds to the full crystal structure. |
7117972.cif |
| 176428 | 2016-02-13 | Replaced deprecated COD CIF data names with their more modern alternatives. The _cod_cif_authors_sg_Hall and _cod_cif_authors_sg_H-M data items were renamed to _cod_original_sg_symbol_Hall and _cod_cif_authors_sg_H-M respectively. |
7117972.cif |
| 169404 | 2015-10-21 | cif/ Adding structures of 7117972 via cif-deposit CGI script. |
7117972.cif |
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Users of the data should acknowledge the original authors of the
structural data.