Crystallography Open Database

Information card for entry 4513786

Preview

Coordinates	4513786.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	1:1 theophylline acetamide cocrystal
Chemical name	1,3-dimethyl-7H-purine-2,6-dione acetamide complex
Formula	C9 H13 N5 O3
Calculated formula	C9 H13 N5 O3
SMILES	c1[nH]c2C(=O)N(C(=O)N(c2n1)C)C.C(=O)(C)N
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	7.6545 ± 0.0013 Å
b	8.3489 ± 0.0014 Å
c	8.954 ± 0.0016 Å
α	90.552 ± 0.008°
β	91.339 ± 0.011°
γ	110.177 ± 0.012°
Cell volume	536.86 ± 0.17 Å³
Cell temperature	120 ± 2 K
Ambient diffraction temperature	120 ± 2 K
Number of distinct elements	4
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.1294
Residual factor for significantly intense reflections	0.0909
Weighted residual factors for significantly intense reflections	0.2189
Weighted residual factors for all reflections included in the refinement	0.2508
Goodness-of-fit parameter for all reflections included in the refinement	1.122
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.	4513786.cif