Crystallography Open Database

Information card for entry 7209626

7209625 << 7209626 >> 7209627

Preview

Coordinates	7209626.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	Pyrimethamine+theophylline
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 F_obs	No

Version history

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.	7209626.cif
86059	2013-05-09	cif/ Adding structures of 7209625, 7209626, 7209627, 7209628, 7209629, 7209630 via cif-deposit CGI script.	7209626.cif