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Information card for entry 7229490
Preview
| Coordinates | 7229490.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C12 H11 N5 O |
|---|---|
| Calculated formula | C12 H11 N5 O |
| SMILES | O(c1ccc(c2nc3ncnc(n3c2)N)cc1)C |
| Title of publication | A multicomponent reaction of 2-aminoimidazoles: microwave-assisted synthesis of novel 5-aza-7-deaza-adenines |
| Authors of publication | Lim, Felicia Phei Lin; Low, Szy Teng; Ho, Elvina Lee King; Halcovitch, Nathan R.; Tiekink, Edward R. T.; Dolzhenko, Anton V. |
| Journal of publication | RSC Advances |
| Year of publication | 2017 |
| Journal volume | 7 |
| Journal issue | 81 |
| Pages of publication | 51062 |
| a | 6.9778 ± 0.0001 Å |
| b | 12.4862 ± 0.0002 Å |
| c | 12.6501 ± 0.0002 Å |
| α | 90° |
| β | 93.808 ± 0.002° |
| γ | 90° |
| Cell volume | 1099.72 ± 0.03 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/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for all reflections | 0.0453 |
| Residual factor for significantly intense reflections | 0.0399 |
| Weighted residual factors for significantly intense reflections | 0.1095 |
| Weighted residual factors for all reflections included in the refinement | 0.1139 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.021 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301865 (current) | 2025-08-22 | Add cross-references to PubChem compounds in COD range 7/22/ Each referenced PubChem compound corresponds to the full crystal structure. |
7229490.cif |
| 202542 | 2017-11-03 | cif/ Adding structures of 7229490 via cif-deposit CGI script. |
7229490.cif |
All data in the COD and the database itself are dedicated to the
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Users of the data should acknowledge the original authors of the
structural data.