Crystallography Open Database

Information card for entry 7248424

Preview

Coordinates	7248424.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C38 H28 N4 O3
Calculated formula	C38 H28 N4 O3
SMILES	n1c(nc(c(c1C)C(=O)Nc1ccccc1)c1nc(ccc1)c1c2c(oc1c1ccccc1)cccc2c1ccccc1)OC
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	10.57556 ± 0.00011 Å
b	33.1193 ± 0.0003 Å
c	9.47501 ± 0.0001 Å
α	90°
β	98.5987 ± 0.001°
γ	90°
Cell volume	3281.37 ± 0.06 Å³
Cell temperature	149.98 ± 0.16 K
Ambient diffraction temperature	149.98 ± 0.16 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	0.0475
Residual factor for significantly intense reflections	0.0443
Weighted residual factors for significantly intense reflections	0.1296
Weighted residual factors for all reflections included in the refinement	0.1324
Goodness-of-fit parameter for all reflections included in the refinement	1.031
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.	7248424.cif