Crystallography Open Database

Information card for entry 4517481

Preview

Coordinates	4517481.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C21 H24 N4 O
Calculated formula	C21 H24 N4 O
SMILES	O=c1[nH]c(c(/N=N/N(C(C)C)C(C)C)c2c1cccc2)c1ccccc1
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	9.6626 ± 0.0011 Å
b	10.1376 ± 0.0012 Å
c	11.1294 ± 0.0015 Å
α	97.909 ± 0.011°
β	105.084 ± 0.011°
γ	114.113 ± 0.011°
Cell volume	923.2 ± 0.2 Å³
Cell temperature	100.01 ± 0.12 K
Ambient diffraction temperature	100.01 ± 0.12 K
Number of distinct elements	4
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0974
Residual factor for significantly intense reflections	0.0683
Weighted residual factors for significantly intense reflections	0.1658
Weighted residual factors for all reflections included in the refinement	0.1834
Goodness-of-fit parameter for all reflections included in the refinement	1.06
Diffraction radiation probe	x-ray
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
256996 (current)	2020-10-04	cif/ Updating files of 4517481, 4517482 Original log message: Adding full bibliography for 4517481--4517482.cif.	4517481.cif
250041	2020-04-04	cif/ Updating files of 4517481, 4517482 Original log message: Adding full bibliography for 4517481--4517482.cif.	4517481.cif
249202	2020-03-10	cif/ Adding structures of 4517481 via cif-deposit CGI script.	4517481.cif