Crystallography Open Database

Information card for entry 4513787

Preview

Coordinates	4513787.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	1:1 theophylline N,N-dimethylformamide cocrystal
Chemical name	1,3-dimethyl-7H-purine-2,6-dione N,N-dimethylformamide complex
Formula	C10 H15 N5 O3
Calculated formula	C10 H15 N5 O3
SMILES	O=C1N(C(=O)N(c2nc[nH]c12)C)C.O=CN(C)C
Title of publication	Investigation of an Amide-Pseudo Amide Hydrogen Bonding Motif within a Series of Theophylline:Amide Cocrystals
Authors of publication	Eddleston, Mark D.; Arhangelskis, Mihails; Fábián, Laszlo; Tizzard, Graham J.; Coles, Simon J.; Jones, William
Journal of publication	Crystal Growth & Design
Year of publication	2015
a	4.4183 ± 0.0001 Å
b	14.3872 ± 0.0006 Å
c	19.3622 ± 0.0009 Å
α	90°
β	93.41 ± 0.03°
γ	90°
Cell volume	1228.62 ± 0.09 Å³
Cell temperature	250 ± 2 K
Ambient diffraction temperature	250 ± 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	0.0889
Residual factor for significantly intense reflections	0.0545
Weighted residual factors for significantly intense reflections	0.1309
Weighted residual factors for all reflections included in the refinement	0.1504
Goodness-of-fit parameter for all reflections included in the refinement	1.079
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
171809 (current)	2016-01-01	cif/ Adding structures of 4513785, 4513786, 4513787, 4513788, 4513789, 4513790, 4513791, 4513792 via cif-deposit CGI script.	4513787.cif