Crystallography Open Database

Information card for entry 4032783

Preview

Structure parameters

Formula	C18 H20 N2 O
Calculated formula	C18 H20 N2 O
SMILES	O(CC)c1c(cc(cc1C)c1nc(c(c(c1)C)C#N)C)C
Title of publication	Atom-Economical Palladium Carbon-Catalyzed de Novo Synthesis of Trisubstituted Nicotinonitriles.
Authors of publication	Sarkar, Debayan; Rout, Nilendri; Ghosh, Manoj Kumar; Giri, Santanab; Neue, Kornelius; Reuter, Hans
Journal of publication	The Journal of organic chemistry
Year of publication	2017
Journal volume	82
Journal issue	17
Pages of publication	9012 - 9022
a	6.8762 ± 0.0004 Å
b	14.6452 ± 0.0008 Å
c	15.4808 ± 0.0009 Å
α	90°
β	101.713 ± 0.004°
γ	90°
Cell volume	1526.51 ± 0.15 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	4
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0786
Residual factor for significantly intense reflections	0.0502
Weighted residual factors for significantly intense reflections	0.1199
Weighted residual factors for all reflections included in the refinement	0.1361
Goodness-of-fit parameter for all reflections included in the refinement	1.04
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
301828 (current)	2025-08-20	Add cross-references to PubChem compounds in COD range 4/03/ Each referenced PubChem compound corresponds to the full crystal structure.	4032783.cif
200454	2017-09-11	cif/ Adding structures of 4032783 via cif-deposit CGI script.	4032783.cif