Crystallography Open Database

Information card for entry 4037929

Preview

Coordinates	4037929.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	N,1,3-triphenylprop-2-en-1-imine
Formula	C21 H17 N
Calculated formula	C21 H17 N
SMILES	N(=C(\C=C\c1ccccc1)c1ccccc1)\c1ccccc1
Title of publication	Transition Metal-Free Superbase-Catalyzed C-H Vinylation of Aldimines with Acetylenes to 1-Azadienes.
Authors of publication	Schmidt, Elena Yu; Bidusenko, Ivan A.; Protsuk, Nadezhda I.; Demyanov, Yan; Ushakov, Igor A.; Vashchenko, Alexander Valentine; Trofimov, Boris A.
Journal of publication	The Journal of organic chemistry
Year of publication	2020
a	17.669 ± 0.002 Å
b	10.1689 ± 0.0013 Å
c	18.228 ± 0.002 Å
α	90°
β	90°
γ	90°
Cell volume	3275.1 ± 0.7 Å³
Cell temperature	297.15 K
Ambient diffraction temperature	297.15 K
Number of distinct elements	3
Space group number	61
Hermann-Mauguin space group symbol	P b c a
Hall space group symbol	-P 2ac 2ab
Residual factor for all reflections	0.1288
Residual factor for significantly intense reflections	0.0602
Weighted residual factors for significantly intense reflections	0.1205
Weighted residual factors for all reflections included in the refinement	0.1433
Goodness-of-fit parameter for all reflections included in the refinement	1.102
Diffraction radiation probe	x-ray
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
248182 (current)	2020-02-15	cif/ Adding structures of 4037929 via cif-deposit CGI script.	4037929.cif