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Information card for entry 7245726
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| Coordinates | 7245726.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C31 H40 N8 O6 |
|---|---|
| Calculated formula | C31 H40 N8 O6 |
| SMILES | [O-]C(=O)c1cc(OC)c(O)cc1.N1(c2cnc(Nc3nc4n(c(cc4cn3)C(=O)N(C)C)C3CCCC3)cc2)CC[NH2+]CC1.O |
| Title of publication | Solubility and permeability enhancement of BCS Class IV drug Ribociclib through cocrystallization |
| Authors of publication | Mannava, Murali Krishna Chaitanya M.K.; Garai, Abhijit; Bommaka, Manish Kumar; Solomon, K. Anand; Nangia, Ashwini |
| Journal of publication | CrystEngComm |
| Year of publication | 2022 |
| a | 11.9881 ± 0.0008 Å |
| b | 8.0148 ± 0.0005 Å |
| c | 32.4063 ± 0.0019 Å |
| α | 90° |
| β | 93.301 ± 0.002° |
| γ | 90° |
| Cell volume | 3108.5 ± 0.3 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/n 1 |
| Hall space group symbol | -P 2yn |
| Residual factor for all reflections | 0.0993 |
| Residual factor for significantly intense reflections | 0.0667 |
| Weighted residual factors for significantly intense reflections | 0.171 |
| Weighted residual factors for all reflections included in the refinement | 0.1922 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.991 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 278823 (current) | 2022-10-27 | cif/ Adding structures of 7245724, 7245725, 7245726 via cif-deposit CGI script. |
7245726.cif |
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Users of the data should acknowledge the original authors of the
structural data.