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Information card for entry 7216893
Preview
| Coordinates | 7216893.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C14 H14 N6 O |
|---|---|
| Calculated formula | C14 H14 N6 O |
| SMILES | c1nc2c(ncnc2c(n1C)=N)Nc1ccc(cc1)OC |
| Title of publication | Facile synthesis of 6-cyano-9-substituted-9H-purines and their ring expansion to 8-(arylamino)-4-imino-3-methylpyrimidino[5,4-d]pyrimidines |
| Authors of publication | Al-Azmi, Amal; Booth, Brian L.; Carpenter, Robert A.; Carvalho, Alice; Marrelec, Elodie; Pritchard, Robin G.; Proença, M. Fernanda J. R. P. |
| Journal of publication | Journal of the Chemical Society, Perkin Transactions 1 |
| Year of publication | 2001 |
| Journal issue | 20 |
| Pages of publication | 2532 |
| a | 30.542 ± 0.009 Å |
| b | 12.114 ± 0.002 Å |
| c | 7.3571 ± 0.001 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 2722 ± 1 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 61 |
| Hermann-Mauguin space group symbol | P b c a |
| Hall space group symbol | -P 2ac 2ab |
| Residual factor for all reflections | 0.1572 |
| Residual factor for significantly intense reflections | 0.0558 |
| Weighted residual factors for significantly intense reflections | 0.1258 |
| Weighted residual factors for all reflections included in the refinement | 0.1703 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.956 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 1.54178 Å |
| Diffraction radiation type | CuKα |
| 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. |
7216893.cif |
| 206958 | 2018-03-15 | Fixing many Z values and formulae detected when treating files that initially displayed Z' < 1 |
7216893.cif |
| 180499 | 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 7/21/68. |
7216893.cif |
| 118546 | 2014-06-30 | cif/ Adding structures of 7216893 via cif-deposit CGI script. |
7216893.cif |
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Users of the data should acknowledge the original authors of the
structural data.