Crystallography Open Database

Information card for entry 4510284

Preview

Coordinates	4510284.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C28 H26 N4 O3
Calculated formula	C28 H26 N4 O3
SMILES	CCn1c2c(c(=O)c(C(=O)O)c1)ccc(C)n2.c12ccccc1[nH]cc2.c12ccccc1[nH]cc2
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	13.2492 ± 0.0002 Å
b	10.8238 ± 0.00014 Å
c	8.37998 ± 0.0001 Å
α	96.0718 ± 0.0008°
β	93.5031 ± 0.0011°
γ	91.5041 ± 0.001°
Cell volume	1192.12 ± 0.03 Å³
Cell temperature	293 K
Ambient diffraction temperature	293 K
Number of distinct elements	4
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor R(I) for significantly intense reflections	3.9217
Goodness-of-fit parameter for all reflections	3.74
Method of determination	powder diffraction
Diffraction radiation wavelength	1.54175 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
179649 (current)	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.	4510284.cif
109015	2014-04-07	cif/ Adding structures of 4510282, 4510283, 4510284, 4510285 via cif-deposit CGI script.	4510284.cif