Crystallography Open Database

Information card for entry 4507583

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Structure parameters

Chemical name	Aceclofenac-cytosine
Formula	C20 H18 Cl2 N4 O5
Calculated formula	C20 H18 Cl2 N4 O5
SMILES	Clc1c(Nc2ccccc2CC(=O)OCC(=O)[O-])c(Cl)ccc1.[nH]1c(=O)[nH+]c(cc1)N
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	11.296 ± 0.001 Å
b	8.7429 ± 0.0008 Å
c	20.8507 ± 0.0019 Å
α	90°
β	98.012 ± 0.001°
γ	90°
Cell volume	2039.1 ± 0.3 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	0.0389
Residual factor for significantly intense reflections	0.0361
Weighted residual factors for significantly intense reflections	0.0861
Weighted residual factors for all reflections included in the refinement	0.088
Goodness-of-fit parameter for all reflections included in the refinement	1.102
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.	4507583.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.	4507583.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.	4507583.cif
85582	2013-05-07	cif/ Adding structures of 4507583 via cif-deposit CGI script.	4507583.cif