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Information card for entry 7248311
Preview
| Coordinates | 7248311.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Chemical name | Niraparib tosylate L-proline |
|---|---|
| Formula | C31 H37 N5 O6 S |
| Calculated formula | C31 H37 N5 O6 S |
| SMILES | O=C(N)c1c2nn(cc2ccc1)c1ccc(cc1)[C@H]1C[NH2+]CCC1.S(=O)(=O)([O-])c1ccc(cc1)C.O=C([O-])[C@H]1[NH2+]CCC1 |
| Title of publication | A zwitterionic salt–cocrystal: in vitro insights from niraparib tosylate, an anti-cancer drug |
| Authors of publication | Mudda, Ramesh Reddy; Devarapalli, Ramesh; Das, Arijit; Reddy Lakkireddy, Pulla; Reddy, C. Malla; Chennuru, Ramanaiah |
| Journal of publication | CrystEngComm |
| Year of publication | 2024 |
| Journal volume | 26 |
| Journal issue | 19 |
| Pages of publication | 2463 - 2473 |
| a | 5.9287 ± 0.0001 Å |
| b | 22.876 ± 0.0004 Å |
| c | 10.8603 ± 0.0002 Å |
| α | 90° |
| β | 97.155 ± 0.002° |
| γ | 90° |
| Cell volume | 1461.46 ± 0.05 Å3 |
| Cell temperature | 100 ± 0.1 K |
| Ambient diffraction temperature | 100 ± 0.1 K |
| Number of distinct elements | 5 |
| Space group number | 4 |
| Hermann-Mauguin space group symbol | P 1 21 1 |
| Hall space group symbol | P 2yb |
| Residual factor for all reflections | 0.0377 |
| Residual factor for significantly intense reflections | 0.0354 |
| Weighted residual factors for significantly intense reflections | 0.092 |
| Weighted residual factors for all reflections included in the refinement | 0.0937 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.05 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 1.54184 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 292960 (current) | 2024-07-05 | cif/ Updating files of 7248310, 7248311 Original log message: Adding full bibliography for 7248310--7248311.cif. |
7248311.cif |
| 290496 | 2024-03-14 | cif/ Adding structures of 7248310, 7248311 via cif-deposit CGI script. |
7248311.cif |
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Users of the data should acknowledge the original authors of the
structural data.