Crystallography Open Database

Information card for entry 4518066

Preview

Coordinates	4518066.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C13 H7 F3 O3
Calculated formula	C13 H7 F3 O3
Title of publication	Directing-Group-Free, Carbonyl Group-Promoted Catalytic C‒H Arylation of Bio-Based Furans
Authors of publication	Karlinskii, Bogdan Ya.; Kostyukovich, Alexander Yu.; Kucherov, Fedor A.; Galkin, Konstantin I.; Kozlov, Kirill S.; Ananikov, Valentine P.
Journal of publication	ACS Catalysis
Year of publication	2020
Journal volume	10
Journal issue	19
Pages of publication	11466 - 11480
a	11.0065 ± 0.0003 Å
b	13.6364 ± 0.0003 Å
c	7.4223 ± 0.0002 Å
α	90°
β	101.195 ± 0.001°
γ	90°
Cell volume	1092.81 ± 0.05 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 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	0.0647
Residual factor for significantly intense reflections	0.0461
Weighted residual factors for significantly intense reflections	0.1334
Weighted residual factors for all reflections included in the refinement	0.1489
Goodness-of-fit parameter for all reflections included in the refinement	1.042
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
256997 (current)	2020-10-04	cif/ Updating files of 4518064, 4518065, 4518066 Original log message: Adding full bibliography for 4518064--4518066.cif.	4518066.cif
256623	2020-09-23	cif/ Adding structures of 4518066 via cif-deposit CGI script.	4518066.cif