Crystallography Open Database

Information card for entry 4517482

Preview

Coordinates	4517482.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C18 H14 F N O
Calculated formula	C18 H14 F N O
SMILES	Fc1cc([nH]c(=O)c1c1ccccc1)Cc1ccccc1
Title of publication	Alkynyl Triazenes as Fluoroalkyne Surrogates: Regioselective Access to 4-Fluoro-2-pyridones by a Rh(III)-Catalyzed C‒H Activation‒Lossen Rearrangement‒Wallach Reaction
Authors of publication	Tan, Jin-Fay; Bormann, Carl Thomas; Severin, Kay; Cramer, Nicolai
Journal of publication	ACS Catalysis
Year of publication	2020
Journal volume	10
Journal issue	6
Pages of publication	3790 - 3796
a	10.2367 ± 0.0003 Å
b	11.4102 ± 0.0004 Å
c	13.7829 ± 0.0005 Å
α	109.851 ± 0.003°
β	92.169 ± 0.003°
γ	112.466 ± 0.003°
Cell volume	1373.04 ± 0.1 Å³
Cell temperature	140 ± 0.11 K
Ambient diffraction temperature	140 ± 0.11 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0443
Residual factor for significantly intense reflections	0.0405
Weighted residual factors for significantly intense reflections	0.1127
Weighted residual factors for all reflections included in the refinement	0.1177
Goodness-of-fit parameter for all reflections included in the refinement	1.023
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
256996 (current)	2020-10-04	cif/ Updating files of 4517481, 4517482 Original log message: Adding full bibliography for 4517481--4517482.cif.	4517482.cif
250041	2020-04-04	cif/ Updating files of 4517481, 4517482 Original log message: Adding full bibliography for 4517481--4517482.cif.	4517482.cif
249203	2020-03-10	cif/ Adding structures of 4517482 via cif-deposit CGI script.	4517482.cif