Crystallography Open Database

Information card for entry 2311406

Preview

Coordinates	2311406.cif
Original IUCr paper	HTML

Structure parameters

Chemical name	(<i>E</i>)-2,6-Di-<i>tert</i>-butyl-4-{[2-(pyridin-2-yl)hydrazin-1-ylidene)methyl}phenol
Formula	C20 H27 N3 O
Calculated formula	C20 H27 N3 O
SMILES	Oc1c(cc(cc1C(C)(C)C)/C=N/Nc1ncccc1)C(C)(C)C
Title of publication	Crystal structure and DFT study of (<i>E</i>)-2,6-di-<i>tert</i>-butyl-4-{[2-(pyridin-2-yl)hydrazin-1-yl-idene)meth-yl}phenol.
Authors of publication	Faizi, Md Serajul Haque; Haque, Ashanul; Dege, Mustafa; Dege, Necmi; Malysheva, Maria L.
Journal of publication	Acta crystallographica. Section E, Crystallographic communications
Year of publication	2017
Journal volume	73
Journal issue	Pt 10
Pages of publication	1449 - 1452
a	29.5091 ± 0.0015 Å
b	6.227 ± 0.0004 Å
c	20.2703 ± 0.001 Å
α	90°
β	91.13 ± 0.004°
γ	90°
Cell volume	3724 ± 0.4 Å³
Cell temperature	296 K
Ambient diffraction temperature	296 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	0.1935
Residual factor for significantly intense reflections	0.101
Weighted residual factors for significantly intense reflections	0.268
Weighted residual factors for all reflections included in the refinement	0.3213
Goodness-of-fit parameter for all reflections included in the refinement	0.961
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
245861 (current)	2019-12-25	cif/ Adding structures of 2311406 via cif-deposit CGI script.	2311406.cif