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Information card for entry 7245646
Preview
| Coordinates | 7245646.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C26 H30 F N3 O5 |
|---|---|
| Calculated formula | C26 H30 F N3 O5 |
| SMILES | Fc1cc2[nH]c(c3ccc(cc3)C[NH2+]C)c3c2c(C(=O)NCC3)c1.O=C([O-])CCCCCC(=O)O |
| Title of publication | Salts of rucaparib with dicarboxylic acids: synthesis, crystal structures and solubility aspects |
| Authors of publication | Wu, Chao; Gao, Lu; Xiong, Jing; Dai, Xia-Lin; Gao, Wei; Lu, Tongbu; Chen, Jia-Mei |
| Journal of publication | CrystEngComm |
| Year of publication | 2022 |
| a | 27.4657 ± 0.0003 Å |
| b | 15.6448 ± 0.0002 Å |
| c | 5.5604 ± 0.0001 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 2389.28 ± 0.06 Å3 |
| Cell temperature | 150 ± 0.1 K |
| Ambient diffraction temperature | 150 ± 0.1 K |
| Number of distinct elements | 5 |
| Space group number | 18 |
| Hermann-Mauguin space group symbol | P 21 21 2 |
| Hall space group symbol | P 2 2ab |
| Residual factor for all reflections | 0.0474 |
| Residual factor for significantly intense reflections | 0.0452 |
| Weighted residual factors for significantly intense reflections | 0.1242 |
| Weighted residual factors for all reflections included in the refinement | 0.1255 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.129 |
| 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 |
|---|---|---|---|
| 278530 (current) | 2022-10-12 | cif/ Adding structures of 7245644, 7245645, 7245646 via cif-deposit CGI script. |
7245646.cif |
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Users of the data should acknowledge the original authors of the
structural data.