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Information card for entry 7213463
Preview
| Coordinates | 7213463.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C6 H6 N4 O |
|---|---|
| Calculated formula | C6 H6 N4 O |
| SMILES | O=C(NC(=C(N)/C#N)/C#N)C |
| Title of publication | Synthesis of novel 5-amino-6-ethoxy-2-alkylpyrimidine-4-carbonitriles |
| Authors of publication | Al-Azmi, Amal; Booth, Brian L.; Pritchard, Robin G.; Proença, Fernanda J. R. P. |
| Journal of publication | Journal of the Chemical Society, Perkin Transactions 1 |
| Year of publication | 2001 |
| Journal issue | 5 |
| Pages of publication | 485 |
| a | 4.6631 ± 0.001 Å |
| b | 17.102 ± 0.002 Å |
| c | 9.1625 ± 0.001 Å |
| α | 90° |
| β | 93.764 ± 0.01° |
| γ | 90° |
| Cell volume | 729.1 ± 0.2 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 223 ± 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 | 0.1097 |
| Residual factor for significantly intense reflections | 0.0541 |
| Weighted residual factors for significantly intense reflections | 0.1006 |
| Weighted residual factors for all reflections included in the refinement | 0.1215 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.015 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301864 (current) | 2025-08-22 | Add cross-references to PubChem compounds in COD range 7/21/ Each referenced PubChem compound corresponds to the full crystal structure. |
7213463.cif |
| 180465 | 2016-03-26 | cif/7/21/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/21/34. |
7213463.cif |
| 96301 | 2014-01-29 | cif/ Adding structures of 7213462, 7213463 via cif-deposit CGI script. |
7213463.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.