Crystallography Open Database

Information card for entry 4516851

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Coordinates	4516851.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C14 H13 N O
Calculated formula	C14 H13 N O
SMILES	O=N(=C(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	12.1035 ± 0.0006 Å
b	7.5373 ± 0.0003 Å
c	24.9505 ± 0.0014 Å
α	90°
β	102.083 ± 0.005°
γ	90°
Cell volume	2225.75 ± 0.19 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	4
Space group number	15
Hermann-Mauguin space group symbol	I 1 2/c 1
Hall space group symbol	-I 2yc
Residual factor for all reflections	0.063
Residual factor for significantly intense reflections	0.0425
Weighted residual factors for significantly intense reflections	0.1022
Weighted residual factors for all reflections included in the refinement	0.1117
Goodness-of-fit parameter for all reflections included in the refinement	1.044
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
239590 (current)	2019-11-24	cif/ Adding structures of 4516851 via cif-deposit CGI script.	4516851.cif