Crystallography Open Database

Information card for entry 4510285

Preview

Structure parameters

Formula	C24 H22 N2 O4
Calculated formula	C24 H22 N2 O4
SMILES	c1(c(cccc1)c1ccccc1)O.CCN1C=C(C(=O)c2ccc(nc12)C)C(=O)O
Title of publication	Virtual Screening Identifies New Cocrystals of Nalidixic Acid
Authors of publication	Grecu, Tudor; Adams, Harry; Hunter, Christopher A.; McCabe, James F.; Portell, Anna; Prohens, Rafel
Journal of publication	Crystal Growth & Design
Year of publication	2014
Journal volume	14
Journal issue	4
Pages of publication	1749
a	19.3678 ± 0.0002 Å
b	13.85573 ± 0.0001 Å
c	7.72653 ± 0.00005 Å
α	90°
β	95.03 ± 0.0007°
γ	90°
Cell volume	2065.47 ± 0.03 Å³
Cell temperature	293 K
Ambient diffraction temperature	293 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 R(I) for significantly intense reflections	5.1593
Goodness-of-fit parameter for all reflections	6
Method of determination	powder diffraction
Diffraction radiation wavelength	1.5418 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
301843 (current)	2025-08-21	Add cross-references to PubChem compounds in COD range 4/51/ Each referenced PubChem compound corresponds to the full crystal structure.	4510285.cif
211196	2018-09-27	cod/ Removing the _chemical_name_common and _chemical_name_systematic data items that contained the summary chemical formula instead of the chemical name from 6249 entries.	4510285.cif
179649	2016-03-24	cif/4/51/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/51/02.	4510285.cif
109015	2014-04-07	cif/ Adding structures of 4510282, 4510283, 4510284, 4510285 via cif-deposit CGI script.	4510285.cif