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Information card for entry 7247219
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| Coordinates | 7247219.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Common name | N1,N3-bis(5-methylisoxazol-3-yl)malonamide |
|---|---|
| Chemical name | N1,N3-bis(5-methylisoxazol-3-yl)malonamide |
| Formula | C11 H12 N4 O4 |
| Calculated formula | C11 H12 N4 O4 |
| SMILES | O=C(Nc1cc(on1)C)CC(=O)Nc1noc(C)c1 |
| Title of publication | Polymorphism in N-(5-methylisoxazol-3-yl)malonamide: understanding the supramolecular structure and the crystallization mechanism |
| Authors of publication | Pagliari, Anderson B.; Rosa, Jéssica M. L.; de Lima, Priscila S. V.; Zimmer, Geórgia C.; da Silva, Maria E. C.; de Oliveira, Érica G.; Bonacorso, Helio G.; Zanatta, Nilo; Martins, Marcos A. P. |
| Journal of publication | CrystEngComm |
| Year of publication | 2023 |
| Journal volume | 25 |
| Journal issue | 36 |
| Pages of publication | 5118 - 5132 |
| a | 4.9247 ± 0.0002 Å |
| b | 9.8219 ± 0.0005 Å |
| c | 12.0712 ± 0.0006 Å |
| α | 88.35 ± 0.002° |
| β | 82.491 ± 0.001° |
| γ | 88.948 ± 0.002° |
| Cell volume | 578.57 ± 0.05 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 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 | 0.0377 |
| Residual factor for significantly intense reflections | 0.0355 |
| Weighted residual factors for significantly intense reflections | 0.087 |
| Weighted residual factors for all reflections included in the refinement | 0.0885 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.062 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 286736 (current) | 2023-10-06 | cif/ Updating files of 7247216, 7247217, 7247218, 7247219 Original log message: Adding full bibliography for 7247216--7247219.cif. |
7247219.cif |
| 285806 | 2023-08-18 | cif/ Adding structures of 7247216, 7247217, 7247218, 7247219 via cif-deposit CGI script. |
7247219.cif |
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Users of the data should acknowledge the original authors of the
structural data.