Crystallography Open Database

Information card for entry 7131080

Preview

Coordinates	7131080.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C21 H15 F3 N4
Calculated formula	C21 H15 F3 N4
SMILES	FC(F)(F)C(=C\c1[nH]c2ccccc2c1)\N(c1ccccc1)c1ncccn1
Title of publication	Rhodium(III)-catalyzed regioselective C2-alkenylation of indoles with CF<sub>3</sub>-imidoyl sulfoxonium ylides to give multi-functionalized enamines using a migratable directing group.
Authors of publication	Yang, Zuguang; Tang, Jianhua; Li, Chen; Chen, Zhengkai; Wu, Xiao-Feng
Journal of publication	Chemical communications (Cambridge, England)
Year of publication	2023
Journal volume	59
Journal issue	3
Pages of publication	318 - 321
a	22.365 ± 0.011 Å
b	8.009 ± 0.004 Å
c	22.159 ± 0.011 Å
α	90°
β	108.93 ± 0.007°
γ	90°
Cell volume	3754 ± 3 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 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	0.1603
Residual factor for significantly intense reflections	0.0616
Weighted residual factors for significantly intense reflections	0.1273
Weighted residual factors for all reflections included in the refinement	0.1663
Goodness-of-fit parameter for all reflections included in the refinement	1.062
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
283141 (current)	2023-05-05	cif/ Updating files of 7131080 Original log message: Adding full bibliography for 7131080.cif.	7131080.cif
279786	2022-12-08	cif/ Adding structures of 7131080 via cif-deposit CGI script.	7131080.cif