Crystallography Open Database

Information card for entry 7126212

Preview

Coordinates	7126212.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C24 H19 Br F3 N O2
Calculated formula	C24 H19 Br F3 N O2
SMILES	Brc1cc(c(N=C=C(c2oc(C)c(C(=O)C)c2)c2ccc(cc2)C(F)(F)F)c(c1)C)C
Title of publication	Palladium-catalyzed cascade reactions of enynones and isocyanides: access towards functionalized ketenimine and its application.
Authors of publication	Huang, Jie; Li, Feng; Cui, Lei; Su, Shikuan; Jia, Xueshun; Li, Jian
Journal of publication	Chemical communications (Cambridge, England)
Year of publication	2020
Journal volume	56
Journal issue	33
Pages of publication	4555 - 4558
a	8.262 ± 0.0006 Å
b	11.3867 ± 0.0008 Å
c	22.2514 ± 0.0015 Å
α	91.776 ± 0.002°
β	94.224 ± 0.002°
γ	94.328 ± 0.002°
Cell volume	2080.3 ± 0.3 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	6
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0568
Residual factor for significantly intense reflections	0.051
Weighted residual factors for significantly intense reflections	0.1508
Weighted residual factors for all reflections included in the refinement	0.1576
Goodness-of-fit parameter for all reflections included in the refinement	1.103
Diffraction radiation wavelength	1.34138 Å
Diffraction radiation type	GaKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
251562 (current)	2020-05-05	cif/ Updating files of 7126212, 7126213 Original log message: Adding full bibliography for 7126212--7126213.cif.	7126212.cif
249379	2020-03-14	cif/ Adding structures of 7126212, 7126213 via cif-deposit CGI script.	7126212.cif