Crystallography Open Database

Information card for entry 2311293

Preview

Coordinates	2311293.cif
Original IUCr paper	HTML

Structure parameters

Chemical name	2-Amino-7-hydroxy-4-(4-hydroxyphenyl)-4<i>H</i>-chromene-3-carbonitrile
Formula	C16 H12 N2 O3
Calculated formula	C16 H12 N2 O3
SMILES	O1C(=C(C(c2ccc(O)cc12)c1ccc(O)cc1)C#N)N
Title of publication	Crystal structure of 2-amino-7-hy-droxy-4-(4-hy-droxy-phen-yl)-4H-chromene-3-carbo-nitrile.
Authors of publication	Horton, Peter N.; Akkurt, Mehmet; Mohamed, Shaaban K.; Younes, Sabry H. H.; Albayati, Mustafa R.
Journal of publication	Acta crystallographica. Section E, Crystallographic communications
Year of publication	2015
Journal volume	71
Journal issue	Pt 8
Pages of publication	o546 - 7
a	18.3084 ± 0.0013 Å
b	6.0743 ± 0.0004 Å
c	24.5339 ± 0.0017 Å
α	90°
β	106.471 ± 0.002°
γ	90°
Cell volume	2616.5 ± 0.3 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	4
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.0416
Residual factor for significantly intense reflections	0.0341
Weighted residual factors for significantly intense reflections	0.0873
Weighted residual factors for all reflections included in the refinement	0.0905
Goodness-of-fit parameter for all reflections included in the refinement	1.061
Diffraction radiation wavelength	0.71075 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
245765 (current)	2019-12-25	cif/ Adding structures of 2311293 via cif-deposit CGI script.	2311293.cif