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Information card for entry 2312393
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Coordinates | 2312393.cif |
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Structure factors | 2312393.hkl |
Original IUCr paper | HTML |
Common name | Vandetanib–bumetanide–acetonitrile (1/1/1) |
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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 |
For the version history of this entry, please navigate to main COD server.
The link is: https://www.crystallography.net/2312393.html
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