Crystallography Open Database

Information card for entry 2311287

Preview

Coordinates	2311287.cif
Original IUCr paper	HTML

Structure parameters

Chemical name	2-Amino-4-phenyl-4<i>H</i>-benzo[<i>h</i>]chromene-3-carbonitrile
Formula	C20 H14 N2 O
Calculated formula	C20 H14 N2 O
SMILES	O1C(=C([C@H](c2ccc3ccccc3c12)c1ccccc1)C#N)N
Title of publication	Crystal structure of 2-amino-4-phenyl-4H-benzo[h]chromene-3-carbo-nitrile.
Authors of publication	Mohamed, Shaaban K.; Horton, Peter N.; Akkurt, Mehmet; 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 7
Pages of publication	o516 - 7
a	9.1662 ± 0.0001 Å
b	5.7246 ± 0.0001 Å
c	13.9177 ± 0.0002 Å
α	90°
β	90.153 ± 0.001°
γ	90°
Cell volume	730.298 ± 0.018 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	4
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0329
Residual factor for significantly intense reflections	0.0314
Weighted residual factors for significantly intense reflections	0.0926
Weighted residual factors for all reflections included in the refinement	0.0928
Goodness-of-fit parameter for all reflections included in the refinement	1.092
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
245760 (current)	2019-12-25	cif/ Adding structures of 2311287 via cif-deposit CGI script.	2311287.cif