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Information card for entry 7209625
Preview
Coordinates | 7209625.cif |
---|---|
Original paper (by DOI) | HTML |
Chemical name | Pyrimethamine+carbamazepine+methanol |
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Formula | C29 H33 Cl N6 O3 |
Calculated formula | C29 H33 Cl N6 O3 |
SMILES | CO.CO.CCc1c(c(N)nc(N)n1)c1ccc(cc1)Cl.c1cccc2c1C=Cc1c(cccc1)N2C(=O)N |
Title of publication | Knowledge-based hydrogen bond prediction and the synthesis of salts and cocrystals of the anti-malarial drug pyrimethamine with various drug and GRAS molecules |
Authors of publication | Delori, Amit; Galek, Peter T. A.; Pidcock, Elna; Patni, Mohit; Jones, William |
Journal of publication | CrystEngComm |
Year of publication | 2013 |
Journal volume | 15 |
Journal issue | 15 |
Pages of publication | 2916 |
a | 7.969 ± 0.0001 Å |
b | 10.1122 ± 0.0001 Å |
c | 17.9406 ± 0.0003 Å |
α | 92.936 ± 0.001° |
β | 94.163 ± 0.001° |
γ | 106.062 ± 0.001° |
Cell volume | 1381.78 ± 0.03 Å3 |
Cell temperature | 180 ± 2 K |
Ambient diffraction temperature | 180 ± 2 K |
Number of distinct elements | 5 |
Space group number | 2 |
Hermann-Mauguin space group symbol | P -1 |
Hall space group symbol | -P 1 |
Residual factor for all reflections | 0.0856 |
Residual factor for significantly intense reflections | 0.0544 |
Weighted residual factors for significantly intense reflections | 0.1253 |
Weighted residual factors for all reflections included in the refinement | 0.1415 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.022 |
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/7209625.html
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