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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 |
Revision | Date | Message | Files |
---|---|---|---|
180427 (current) | 2016-03-26 | cif/7/20/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/20/96. |
7209625.cif |
86059 | 2013-05-09 | cif/ Adding structures of 7209625, 7209626, 7209627, 7209628, 7209629, 7209630 via cif-deposit CGI script. |
7209625.cif |
All data in the COD and the database itself are dedicated to the
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Users of the data should acknowledge the original authors of the
structural data.