Crystallography Open Database

Information card for entry 7226988

Preview

Coordinates	7226988.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	isoliquiritigenin-nicotinamide cocrystal
Formula	C21 H18 N2 O5
Calculated formula	C21 H18 N2 O5
SMILES	c1(ccc(cc1)/C=C/C(=O)c1ccc(cc1O)O)O.c1c(cccn1)C(=O)N
Title of publication	Cocrystals of isoliquiritigenin with enhanced pharmacokinetic performance
Authors of publication	Xu, Jia; Huang, Yuting; Ruan, Sida; Chi, Zongliang; Qin, Kunming; Cai, Baochang; Cai, Ting
Journal of publication	CrystEngComm
Year of publication	2016
Journal volume	18
Journal issue	45
Pages of publication	8776
a	21.909 ± 0.006 Å
b	3.7898 ± 0.0013 Å
c	23.918 ± 0.007 Å
α	90°
β	114.968 ± 0.008°
γ	90°
Cell volume	1800.3 ± 1 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	4
Space group number	13
Hermann-Mauguin space group symbol	P 1 2/n 1
Hall space group symbol	-P 2yac
Residual factor for all reflections	0.1738
Residual factor for significantly intense reflections	0.1314
Weighted residual factors for significantly intense reflections	0.2294
Weighted residual factors for all reflections included in the refinement	0.2442
Goodness-of-fit parameter for all reflections included in the refinement	1.193
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
190082 (current)	2017-01-09	cif/ Updating files of 7226987, 7226988 Original log message: Adding full bibliography for 7226987--7226988.cif.	7226988.cif
187800	2016-11-04	cif/ Adding structures of 7226987, 7226988 via cif-deposit CGI script.	7226988.cif