Crystallography Open Database

Information card for entry 2311285

Preview

Coordinates	2311285.cif
Original IUCr paper	HTML

Structure parameters

Chemical name	3-Amino-1-(4-methoxyphenyl)-1<i>H</i>-benzo[<i>f</i>]chromene-2-carbonitrile
Formula	C21 H16 N2 O2
Calculated formula	C21 H16 N2 O2
SMILES	O1C(=C(C(c2c3ccccc3ccc12)c1ccc(OC)cc1)C#N)N
Title of publication	Crystal structure of 3-amino-1-(4-meth-oxy-phen-yl)-1H-benzo[f]chromene-2-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	o468 - 9
a	20.6017 ± 0.0014 Å
b	6.1461 ± 0.0004 Å
c	25.9689 ± 0.0016 Å
α	90°
β	94.332 ± 0.004°
γ	90°
Cell volume	3278.8 ± 0.4 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	I 1 2/a 1
Hall space group symbol	-I 2ya
Residual factor for all reflections	0.0416
Residual factor for significantly intense reflections	0.0409
Weighted residual factors for significantly intense reflections	0.1152
Weighted residual factors for all reflections included in the refinement	0.1161
Goodness-of-fit parameter for all reflections included in the refinement	1.033
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
245758 (current)	2019-12-25	cif/ Adding structures of 2311285 via cif-deposit CGI script.	2311285.cif