Crystallography Open Database

Information card for entry 4510285

Preview

Coordinates	4510285.cif
Original paper (by DOI)	HTML

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
211196 (current)	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