Crystallography Open Database

Information card for entry 1555869

Preview

Coordinates	1555869.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C22 H21 Cl N O2
Calculated formula	C22 H21 Cl N O2
SMILES	Clc1ccc(/C=C/[C@]2(C(=O)c3c(C2)cccc3)C(=O)NC(C)(C)C)cc1
Title of publication	Nickel(II)-Catalyzed Enantioselective α-Vinylation of β-Keto Amides/Esters with Hypervalent Iodine Salts.
Authors of publication	Guo, Jing; Lin, Lili; Liu, Yangbin; Li, Xiangqiang; Liu, Xiaohua; Feng, Xiaoming
Journal of publication	Organic letters
Year of publication	2016
Journal volume	18
Journal issue	21
Pages of publication	5540 - 5543
a	6.01931 ± 0.00018 Å
b	16.3547 ± 0.0007 Å
c	19.4786 ± 0.0006 Å
α	90°
β	90°
γ	90°
Cell volume	1917.55 ± 0.12 Å³
Cell temperature	292.3 ± 0.2 K
Ambient diffraction temperature	292.3 ± 0.2 K
Number of distinct elements	5
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.0559
Residual factor for significantly intense reflections	0.0475
Weighted residual factors for significantly intense reflections	0.1245
Weighted residual factors for all reflections included in the refinement	0.1335
Goodness-of-fit parameter for all reflections included in the refinement	1.054
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
239194 (current)	2019-11-24	cif/ Adding structures of 1555869 via cif-deposit CGI script.	1555869.cif