Crystallography Open Database

Information card for entry 4507582

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Structure parameters

Chemical name	2-(2,6-dichlorophenylamine)phenylacetoxyacetic acid
Formula	C16 H13 Cl2 N O4
Calculated formula	C16 H13 Cl2 N O4
SMILES	Clc1c(Nc2c(CC(=O)OCC(=O)O)cccc2)c(Cl)ccc1
Title of publication	Solubility and Stability Advantage of Aceclofenac Salts
Authors of publication	Goud, N. Rajesh; Suresh, Kuthuru; Nangia, Ashwini
Journal of publication	Crystal Growth & Design
Year of publication	2013
Journal volume	13
Journal issue	4
Pages of publication	1590
a	12.284 ± 0.003 Å
b	8.198 ± 0.002 Å
c	15.484 ± 0.004 Å
α	90°
β	96.174 ± 0.004°
γ	90°
Cell volume	1550.3 ± 0.7 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0756
Residual factor for significantly intense reflections	0.0535
Weighted residual factors for significantly intense reflections	0.1185
Weighted residual factors for all reflections included in the refinement	0.1288
Goodness-of-fit parameter for all reflections included in the refinement	1.047
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
301842 (current)	2025-08-21	Add cross-references to PubChem compounds in COD range 4/50/ Each referenced PubChem compound corresponds to the full crystal structure.	4507582.cif
201982	2017-10-13	cif/ Marking COD entries in range 4 that are known to be related to ChemSpider entries using the _cod_related_entry data loop.	4507582.cif
179611	2016-03-24	cif/4/50/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/50/75.	4507582.cif
85581	2013-05-07	cif/ Adding structures of 4507582 via cif-deposit CGI script.	4507582.cif