Crystallography Open Database

Information card for entry 7248394

Preview

Coordinates	7248394.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C16 H16 N2
Calculated formula	C16 H16 N2
SMILES	N(/N=C(/c1ccccc1)C)=C(\c1ccccc1)C
Title of publication	A hydrazine-free photoredox catalytic synthesis of azines by reductive activation of readily available oxime esters
Authors of publication	Schütte, Jonathan; Corsi, Daria; Haumer, Wolfgang; Schmid, Simon; Žurauskas, Jonas; Barham, Joshua P.
Journal of publication	Green Chemistry
Year of publication	2024
Journal volume	26
Journal issue	11
Pages of publication	6446 - 6453
a	11.5881 ± 0.0001 Å
b	7.3879 ± 0.0001 Å
c	14.8464 ± 0.0002 Å
α	90°
β	97.522 ± 0.001°
γ	90°
Cell volume	1260.09 ± 0.03 Å³
Cell temperature	126.06 ± 0.1 K
Ambient diffraction temperature	126.06 ± 0.1 K
Number of distinct elements	3
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0335
Residual factor for significantly intense reflections	0.0324
Weighted residual factors for significantly intense reflections	0.0928
Weighted residual factors for all reflections included in the refinement	0.0938
Goodness-of-fit parameter for all reflections included in the refinement	1.08
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
293168 (current)	2024-07-05	cif/ Updating files of 7248394 Original log message: Adding full bibliography for 7248394.cif.	7248394.cif
291167	2024-04-11	cif/ Adding structures of 7248394 via cif-deposit CGI script.	7248394.cif