Crystallography Open Database

Information card for entry 4516852

Preview

Coordinates	4516852.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C28 H26 N3 O
Calculated formula	C28 H26 N3 O
SMILES	O1N(C(N=C1N(c1ccccc1)C)(c1ccccc1)c1ccccc1)Cc1ccccc1
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	20.8249 ± 0.0004 Å
b	8.55531 ± 0.00017 Å
c	24.3304 ± 0.0005 Å
α	90°
β	90°
γ	90°
Cell volume	4334.79 ± 0.15 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	4
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	0.0452
Residual factor for significantly intense reflections	0.0388
Weighted residual factors for significantly intense reflections	0.125
Weighted residual factors for all reflections included in the refinement	0.1339
Goodness-of-fit parameter for all reflections included in the refinement	1.099
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
239591 (current)	2019-11-24	cif/ Adding structures of 4516852 via cif-deposit CGI script.	4516852.cif