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Information card for entry 7209626
Preview
Coordinates | 7209626.cif |
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Original paper (by DOI) | HTML |
Chemical name | Pyrimethamine+theophylline |
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Formula | C19 H21 Cl N8 O2 |
Calculated formula | C19 H21 Cl N8 O2 |
SMILES | c1(nc(c(c(CC)n1)c1ccc(cc1)Cl)N)N.c1nc2c(C(=O)N(C(=O)N2C)C)[nH]1 |
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 | 7.9789 ± 0.0004 Å |
b | 10.3092 ± 0.0005 Å |
c | 13.6586 ± 0.0007 Å |
α | 68.186 ± 0.003° |
β | 87.884 ± 0.002° |
γ | 75.726 ± 0.003° |
Cell volume | 1008.98 ± 0.09 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 | 0.0771 |
Residual factor for significantly intense reflections | 0.0543 |
Weighted residual factors for significantly intense reflections | 0.1318 |
Weighted residual factors for all reflections included in the refinement | 0.1472 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.037 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
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The link is: https://www.crystallography.net/7209626.html
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