Crystallography Open Database

Information card for entry 2311247

Preview

Coordinates	2311247.cif
Original IUCr paper	HTML

Structure parameters

Chemical name	(<i>E</i>)-4-{[(Morpholin-4-yl)imino]methyl}benzonitrile
Formula	C12 H13 N3 O
Calculated formula	C12 H13 N3 O
SMILES	O1CCN(/N=C/c2ccc(cc2)C#N)CC1
Title of publication	(E)-4-{[(Morpholin-4-yl)imino]-meth-yl}benzo-nitrile.
Authors of publication	Atioğlu, Zeliha; Akkurt, Mehmet; Jarrahpour, Aliasghar; Heiran, Roghayeh; Ozdemir, Namık
Journal of publication	Acta crystallographica. Section E, Structure reports online
Year of publication	2014
Journal volume	70
Journal issue	Pt 7
Pages of publication	o799
a	4.1054 ± 0.0003 Å
b	12.0509 ± 0.0008 Å
c	22.9972 ± 0.0019 Å
α	90°
β	91.087 ± 0.006°
γ	90°
Cell volume	1137.55 ± 0.15 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	4
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.1852
Residual factor for significantly intense reflections	0.0631
Weighted residual factors for significantly intense reflections	0.0702
Weighted residual factors for all reflections included in the refinement	0.0942
Goodness-of-fit parameter for all reflections included in the refinement	0.889
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
245720 (current)	2019-12-25	cif/ Adding structures of 2311247 via cif-deposit CGI script.	2311247.cif