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Information card for entry 1553255
Preview
| Coordinates | 1553255.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C12 H11 N O3 |
|---|---|
| Calculated formula | C12 H11 N O3 |
| SMILES | O=C1N(C(=O)c2c1cccc2)[C@H](C=C)CO |
| Title of publication | Discovery of 4,7-Diamino-5-(4-phenoxyphenyl)-6-methylene-pyrimido[5,4- b]pyrrolizines as Novel Bruton's Tyrosine Kinase Inhibitors. |
| Authors of publication | Xue, Yu; Song, Peiran; Song, Zilan; Wang, Aoli; Tong, Linjiang; Geng, Meiyu; Ding, Jian; Liu, Qingsong; Sun, Liping; Xie, Hua; Zhang, Ao |
| Journal of publication | Journal of medicinal chemistry |
| Year of publication | 2018 |
| Journal volume | 61 |
| Journal issue | 10 |
| Pages of publication | 4608 - 4627 |
| a | 6.917 ± 0.0003 Å |
| b | 8.4769 ± 0.0003 Å |
| c | 18.1729 ± 0.0007 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 1065.56 ± 0.07 Å3 |
| Cell temperature | 173 K |
| Ambient diffraction temperature | 173 K |
| Number of distinct elements | 4 |
| Space group number | 19 |
| Hermann-Mauguin space group symbol | P 21 21 21 |
| Hall space group symbol | P 2ac 2ab |
| Residual factor for all reflections | 0.0475 |
| Residual factor for significantly intense reflections | 0.039 |
| Weighted residual factors for significantly intense reflections | 0.1132 |
| Weighted residual factors for all reflections included in the refinement | 0.1224 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.962 |
| Diffraction radiation wavelength | 1.54178 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301780 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 1/55 Each referenced PubChem compound corresponds to the full crystal structure. |
1553255.cif |
| 234013 | 2019-11-23 | cif/ Adding structures of 1553255 via cif-deposit CGI script. |
1553255.cif |
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Users of the data should acknowledge the original authors of the
structural data.