Crystallography Open Database

Information card for entry 7126213

Preview

Coordinates	7126213.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C34 H27 Br3 N2 O5
Calculated formula	C34 H27 Br3 N2 O5
SMILES	Brc1cc(C)c(c(c1)C)NC1=C(c2c(/C1=N\c1cc(Br)ccc1O/C=C/C(=O)OC)cc(Br)cc2)c1cc(c(C)o1)C(=O)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	10.8209 ± 0.0009 Å
b	13.1614 ± 0.0009 Å
c	23.1775 ± 0.0018 Å
α	90°
β	103.056 ± 0.005°
γ	90°
Cell volume	3215.6 ± 0.4 Å³
Cell temperature	193 ± 2 K
Ambient diffraction temperature	193 ± 2 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0917
Residual factor for significantly intense reflections	0.0492
Weighted residual factors for significantly intense reflections	0.1084
Weighted residual factors for all reflections included in the refinement	0.1267
Goodness-of-fit parameter for all reflections included in the refinement	0.983
Diffraction radiation wavelength	1.34139 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.	7126213.cif
249379	2020-03-14	cif/ Adding structures of 7126212, 7126213 via cif-deposit CGI script.	7126213.cif