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Information card for entry 7058898
Preview
| Coordinates | 7058898.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C21 H24 N4 |
|---|---|
| Calculated formula | C21 H24 N4 |
| Title of publication | Aminonitrones as Highly Reactive Bifunctional Synthons. Expedient One-pot Route to 5-Amino-1,2,4-triazoles and 5-Amino-1,2,4-oxadiazoles – Potential Antimicrobials Targeting Multi-drug Resistant Bacteria |
| Authors of publication | Il’in, Mikhail; Sysoeva, Alexandra A.; Bolotin, Dmitrii S.; Novikov, Alexander S.; Suslonov, Vitalii V.; Rogacheva, Elizaveta V.; Kraeva, Liudmila A.; Kukushkin, Vadim Yu. |
| Journal of publication | New Journal of Chemistry |
| Year of publication | 2019 |
| Journal volume | 43 |
| Journal issue | 44 |
| Pages of publication | 17358 - 17366 |
| a | 24.8112 ± 0.0002 Å |
| b | 16.1728 ± 0.0002 Å |
| c | 9.0705 ± 0.0001 Å |
| α | 90° |
| β | 92.022 ± 0.001° |
| γ | 90° |
| Cell volume | 3637.42 ± 0.07 Å3 |
| Cell temperature | 130 ± 2 K |
| Ambient diffraction temperature | 130 ± 2 K |
| Number of distinct elements | 3 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for all reflections | 0.046 |
| Residual factor for significantly intense reflections | 0.0402 |
| Weighted residual factors for significantly intense reflections | 0.1032 |
| Weighted residual factors for all reflections included in the refinement | 0.1082 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.013 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 1.54184 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301851 (current) | 2025-08-21 | Add cross-references to PubChem compounds in COD range 7/05/ Each referenced PubChem compound corresponds to the full crystal structure. |
7058898.cif |
| 301442 | 2025-08-04 | Updating journal pages, volumes and years from the data sent by Robert McMeeking. cod/ (saulius@pterodaktilis) |
7058898.cif |
| 219410 | 2019-10-18 | cif/ Adding structures of 7058897, 7058898 via cif-deposit CGI script. |
7058898.cif |
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Users of the data should acknowledge the original authors of the
structural data.