Crystallography Open Database

Information card for entry 7248428

Preview

Coordinates	7248428.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C31 H26 N4 O2
Calculated formula	C31 H26 N4 O2
SMILES	O=C(Nc1ccccc1)c1c(nc(OC)nc1C)c1nc(c2c(c3ccccc3)cccc2C)ccc1
Title of publication	LED-induced Ru-photoredox Pd-catalyzed C–H arylation of (6-phenylpyridin-2-yl)pyrimidines and heteroaryl counterparts
Authors of publication	Antoniou, Ioakeim M.; Ioannou, Natalia; Panagiotou, Nikos; Georgiades, Savvas N.
Journal of publication	RSC Advances
Year of publication	2024
Journal volume	14
Journal issue	17
Pages of publication	12179 - 12191
a	30.8184 ± 0.0004 Å
b	8.96166 ± 0.00012 Å
c	18.6116 ± 0.0002 Å
α	90°
β	94.5518 ± 0.0012°
γ	90°
Cell volume	5124.01 ± 0.11 Å³
Cell temperature	179.98 ± 0.1 K
Ambient diffraction temperature	179.98 ± 0.1 K
Number of distinct elements	4
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.0443
Residual factor for significantly intense reflections	0.0373
Weighted residual factors for significantly intense reflections	0.0982
Weighted residual factors for all reflections included in the refinement	0.1017
Goodness-of-fit parameter for all reflections included in the refinement	1.049
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
291248 (current)	2024-04-17	cif/ Adding structures of 7248423, 7248424, 7248425, 7248426, 7248427, 7248428, 7248429 via cif-deposit CGI script.	7248428.cif