Crystallography Open Database

Information card for entry 1517743

Preview

Coordinates	1517743.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C20 H16 F2 N4 O5
Calculated formula	C20 H16 F2 N4 O5
SMILES	[nH]1cnc2N(C(=O)N(C(=O)c12)C)C.Fc1c(c2ccc(O)c(c2)C(=O)O)ccc(F)c1
Title of publication	Pharmaceutical cocrystals of diflunisal and diclofenac with theophylline.
Authors of publication	Surov, Artem O.; Voronin, Alexander P.; Manin, Alex N.; Manin, Nikolay G.; Kuzmina, Lyudmila G.; Churakov, Andrei V.; Perlovich, German L.
Journal of publication	Molecular pharmaceutics
Year of publication	2014
Journal volume	11
Journal issue	10
Pages of publication	3707 - 3715
a	7.0731 ± 0.0004 Å
b	35.014 ± 0.002 Å
c	7.6856 ± 0.0004 Å
α	90°
β	100.827 ± 0.001°
γ	90°
Cell volume	1869.51 ± 0.18 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	5
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	0.0515
Residual factor for significantly intense reflections	0.0394
Weighted residual factors for significantly intense reflections	0.0939
Weighted residual factors for all reflections included in the refinement	0.101
Goodness-of-fit parameter for all reflections included in the refinement	1.023
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
176729 (current)	2016-02-18	cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1.	1517743.cif
127176	2014-11-12	cif/ Updating files of 1517742, 1517743 Original log message: Adding full bibliography for 1517742--1517743.cif.	1517743.cif
123804	2014-09-12	cif/ Adding structures of 1517743 via cif-deposit CGI script.	1517743.cif