Crystallography Open Database

Information card for entry 4516849

Preview

Coordinates	4516849.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C19 H21 N3 O
Calculated formula	C19 H21 N3 O
SMILES	O1N(C(N=C1N1CCCC1)(c1ccccc1)c1ccccc1)C
Title of publication	Copper(I)-Catalyzed 1,3-Dipolar Cycloaddition of Ketonitrones to Dialkylcyanamides: A Step toward Sustainable Generation of 2,3-Dihydro-1,2,4-oxadiazoles.
Authors of publication	Melekhova, Anna A.; Smirnov, Andrey S.; Novikov, Alexander S.; Panikorovskii, Taras L.; Bokach, Nadezhda A.; Kukushkin, Vadim Yu
Journal of publication	ACS omega
Year of publication	2017
Journal volume	2
Journal issue	4
Pages of publication	1380 - 1391
a	14.5573 ± 0.0016 Å
b	8.6999 ± 0.0009 Å
c	12.7827 ± 0.0014 Å
α	90°
β	96.586 ± 0.01°
γ	90°
Cell volume	1608.2 ± 0.3 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	0.0709
Residual factor for significantly intense reflections	0.0558
Weighted residual factors for significantly intense reflections	0.1305
Weighted residual factors for all reflections included in the refinement	0.1427
Goodness-of-fit parameter for all reflections included in the refinement	1.057
Diffraction radiation wavelength	0.7107 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
239588 (current)	2019-11-24	cif/ Adding structures of 4516849 via cif-deposit CGI script.	4516849.cif