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Information card for entry 7250630
Preview
| Coordinates | 7250630.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Common name | Vandetanib Ibuprofen |
|---|---|
| Chemical name | 4-(((4-((4-bromo-2-fluorophenyl)amino)-6-methoxyquinazolin-7-yl)oxy)methyl)-1-methylpiperidin-1-ium 2-(4-isobutylphenyl)propanoate |
| Formula | C35 H42 Br F N4 O4 |
| Calculated formula | C35 H42 Br F N4 O4 |
| Title of publication | A current insight into the drug–drug molecular adducts of an anti-cancer drug vandetanib with various NSAIDs |
| Authors of publication | Abishek, K. G.; Kenguva, Gowtham; Giri, Lopamudra; Venkat Shivaji Ramarao, E. V.; Dhilli Rao, Gorja; Dandela, Rambabu |
| Journal of publication | CrystEngComm |
| Year of publication | 2025 |
| Journal volume | 27 |
| Journal issue | 19 |
| Pages of publication | 2998 - 3005 |
| a | 10.192 ± 0.003 Å |
| b | 13.023 ± 0.004 Å |
| c | 13.452 ± 0.004 Å |
| α | 94.774 ± 0.008° |
| β | 105.146 ± 0.008° |
| γ | 94.739 ± 0.007° |
| Cell volume | 1707.3 ± 0.9 Å3 |
| Cell temperature | 298.15 K |
| Ambient diffraction temperature | 298.15 K |
| Number of distinct elements | 6 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.1242 |
| Residual factor for significantly intense reflections | 0.0728 |
| Weighted residual factors for significantly intense reflections | 0.1808 |
| Weighted residual factors for all reflections included in the refinement | 0.2135 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.026 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 300338 (current) | 2025-07-04 | cif/ Adding structures of 7250630, 7250631 via cif-deposit CGI script. |
7250630.cif |
All data in the COD and the database itself are dedicated to the
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Users of the data should acknowledge the original authors of the
structural data.