Crystallography Open Database

Information card for entry 1517742

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Structure parameters

Formula	C21 H19 Cl2 N5 O4
Calculated formula	C21 H19 Cl2 N5 O4
SMILES	O=C1N(C(=O)N(c2nc[nH]c12)C)C.Clc1c(Nc2ccccc2CC(=O)O)c(Cl)ccc1
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	7.525 ± 0.003 Å
b	12.138 ± 0.004 Å
c	12.231 ± 0.004 Å
α	73.505 ± 0.006°
β	80.547 ± 0.006°
γ	80.693 ± 0.006°
Cell volume	1048.8 ± 0.6 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0868
Residual factor for significantly intense reflections	0.0539
Weighted residual factors for significantly intense reflections	0.1239
Weighted residual factors for all reflections included in the refinement	0.1384
Goodness-of-fit parameter for all reflections included in the refinement	0.97
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
301776 (current)	2025-08-18	Add cross-references to PubChem compounds in COD range 1/51 Each referenced PubChem compound corresponds to the full crystal structure.	1517742.cif
176729	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.	1517742.cif
127176	2014-11-12	cif/ Updating files of 1517742, 1517743 Original log message: Adding full bibliography for 1517742--1517743.cif.	1517742.cif
123803	2014-09-12	cif/ Adding structures of 1517742 via cif-deposit CGI script.	1517742.cif