Crystallography Open Database

Information card for entry 4513785

Preview

Coordinates	4513785.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	1:1 theophylline benzamide cocrystal Form I
Chemical name	1,3-dimethyl-7H-purine-2,6-dione benzamide complex
Formula	C14 H15 N5 O3
Calculated formula	C14 H15 N5 O3
SMILES	O=C1N(C(=O)N(c2c1[nH]cn2)C)C.O=C(N)c1ccccc1
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	7.5275 ± 0.0002 Å
b	13.3891 ± 0.0004 Å
c	13.8564 ± 0.0004 Å
α	90°
β	91.486 ± 0.002°
γ	90°
Cell volume	1396.07 ± 0.07 Å³
Cell temperature	180 ± 2 K
Ambient diffraction temperature	180 ± 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	0.0915
Residual factor for significantly intense reflections	0.0477
Weighted residual factors for significantly intense reflections	0.1125
Weighted residual factors for all reflections included in the refinement	0.1295
Goodness-of-fit parameter for all reflections included in the refinement	1.026
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.	4513785.cif