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Information card for entry 2019310
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Coordinates | 2019310.cif |
---|---|
Original IUCr paper | HTML |
Common name | Lapatinb monotosylate |
---|---|
Chemical name | ({5-[4-({3-Chloro-4-[(3-fluorophenyl)methoxy]phenyl}amino)quinazolin-6-yl]furan-2-yl}methyl)[2-(methylsulfonyl)ethyl]azanium 4-methylbenzenesulfonate |
Formula | C36 H34 Cl F N4 O7 S2 |
Calculated formula | C36 H34 Cl F N4 O7 S2 |
SMILES | c1(cc(ccc1)COc1ccc(cc1Cl)Nc1c2cc(ccc2ncn1)c1ccc(C[NH2+]CCS(=O)(=O)C)o1)F.c1(ccc(cc1)C)S(=O)(=O)[O-] |
Title of publication | Tosylate salts of the anticancer drug lapatinib |
Authors of publication | Ravikumar, K.; Sridhar, B.; Nanubolu, Jagadeesh Babu; Rao, A. K. S. Bhujanga; Jyothiprasad, R. |
Journal of publication | Acta Crystallographica Section C |
Year of publication | 2013 |
Journal volume | 69 |
Journal issue | 12 |
Pages of publication | 1516 - 1523 |
a | 5.7828 ± 0.0004 Å |
b | 20.7395 ± 0.0014 Å |
c | 29.4867 ± 0.0019 Å |
α | 90° |
β | 90° |
γ | 90° |
Cell volume | 3536.4 ± 0.4 Å3 |
Cell temperature | 294 ± 2 K |
Ambient diffraction temperature | 294 ± 2 K |
Number of distinct elements | 7 |
Space group number | 19 |
Hermann-Mauguin space group symbol | P 21 21 21 |
Hall space group symbol | P 2ac 2ab |
Residual factor for all reflections | 0.0634 |
Residual factor for significantly intense reflections | 0.0568 |
Weighted residual factors for significantly intense reflections | 0.1332 |
Weighted residual factors for all reflections included in the refinement | 0.1373 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.115 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
For the version history of this entry, please navigate to main COD server.
The link is: https://www.crystallography.net/2019310.html
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Users of the data should acknowledge the original authors of the
structural data.