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Information card for entry 2312393
Preview
| Coordinates | 2312393.cif |
|---|---|
| Structure factors | 2312393.hkl |
| Original IUCr paper | HTML |
| Common name | Vandetanib–bumetanide–acetonitrile (1/1/1) |
|---|---|
| Chemical name | 4-({4-[(4-Bromo-2-fluorophenyl)amino]-6-methoxyquinazolin-7-yl}methoxy)-1-methylpiperazin-1-ium 2-(butylamino)-4-phenoxy-6-sulfamoylbenzoate acetonitrile monosolvate |
| Formula | C41 H47 Br F N7 O7 S |
| Calculated formula | C41 H47 Br F N7 O7 S |
| Title of publication | Crystal structure and Hirshfeld surface analysis of a salt of antineoplastic kinase inhibitor vandetanib. |
| Authors of publication | Yang, Haiwu; Liang, Minyi; Tian, Fang |
| Journal of publication | Acta crystallographica. Section C, Structural chemistry |
| Year of publication | 2024 |
| Journal volume | 80 |
| Journal issue | 3 |
| a | 12.5755 ± 0.0003 Å |
| b | 12.6649 ± 0.0003 Å |
| c | 14.4336 ± 0.0002 Å |
| α | 68.909 ± 0.002° |
| β | 82.733 ± 0.002° |
| γ | 75.557 ± 0.002° |
| Cell volume | 2075.3 ± 0.08 Å3 |
| Cell temperature | 199.99 ± 0.1 K |
| Ambient diffraction temperature | 200.15 K |
| Number of distinct elements | 7 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0654 |
| Residual factor for significantly intense reflections | 0.0534 |
| Weighted residual factors for significantly intense reflections | 0.1413 |
| Weighted residual factors for all reflections included in the refinement | 0.1556 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.045 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 1.54184 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 289751 (current) | 2024-02-08 | cif/ hkl/ Adding structures of 2312393 via cif-deposit CGI script. |
2312393.cif 2312393.hkl |
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Users of the data should acknowledge the original authors of the
structural data.