Crystallography Open Database

Information card for entry 2311903

2311902 << 2311903 >> 2311904

Preview

Coordinates	2311903.cif
Original IUCr paper	HTML

Structure parameters

Common name	2,6-Diaminopyridine‒theophylline (1/1)
Chemical name	2,6-Diaminopyridine‒1,3-dimethyl-7<i>H</i>-purine-2,6-dione (1/1)
Formula	C12 H15 N7 O2
Calculated formula	C12 H15 N7 O2
SMILES	c1(cccc(n1)N)N.CN1C(=O)N(C)c2c(C1=O)[nH]cn2
Title of publication	Crystal structure of pharmaceutical cocrystals of 2,6-diaminopyridine with piracetam and theophylline.
Authors of publication	Durán-Palma, Melissa Hidekel; Mendoza-Barraza, Sonia Sanet; Magaña-Vergara, Nancy Evelyn; Martínez-Martínez, Francisco Javier; González-González, Juan Saulo
Journal of publication	Acta crystallographica. Section C, Structural chemistry
Year of publication	2017
Journal volume	73
Journal issue	Pt 10
Pages of publication	767 - 772
a	9.5439 ± 0.0003 Å
b	15.6588 ± 0.0005 Å
c	9.4887 ± 0.0003 Å
α	90°
β	109.927 ± 0.001°
γ	90°
Cell volume	1333.15 ± 0.07 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	4
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0396
Residual factor for significantly intense reflections	0.0377
Weighted residual factors for significantly intense reflections	0.1059
Weighted residual factors for all reflections included in the refinement	0.1079
Goodness-of-fit parameter for all reflections included in the refinement	1.052
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
246161 (current)	2019-12-26	cif/ Adding structures of 2311902, 2311903 via cif-deposit CGI script.	2311903.cif