Crystallography Open Database

Information card for entry 7157683

Preview

Coordinates	7157683.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C23 H17 Cl F3 N
Calculated formula	C23 H17 Cl F3 N
SMILES	Clc1ccc(c2c3c(cccc3)c(c(c2C=C)C(C)CC(F)(F)F)C#N)cc1
Title of publication	Cu(I)-Catalyzed addition-cycloisomerization difunctionalization reaction of 1,3-enyne-alkylidenecyclopropanes (ACPs).
Authors of publication	Li, Peng-Hua; Wei, Yin; Shi, Min
Journal of publication	Organic & biomolecular chemistry
Year of publication	2020
Journal volume	18
Journal issue	36
Pages of publication	7127 - 7138
a	8.6636 ± 0.0009 Å
b	8.9777 ± 0.0011 Å
c	13.8142 ± 0.0016 Å
α	83.784 ± 0.004°
β	78.625 ± 0.003°
γ	68.828 ± 0.003°
Cell volume	981.4 ± 0.2 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0645
Residual factor for significantly intense reflections	0.0484
Weighted residual factors for significantly intense reflections	0.1324
Weighted residual factors for all reflections included in the refinement	0.1473
Goodness-of-fit parameter for all reflections included in the refinement	1.023
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
258970 (current)	2020-11-06	cif/ Updating files of 7157683, 7157684 Original log message: Adding full bibliography for 7157683--7157684.cif.	7157683.cif
255683	2020-08-27	cif/ Adding structures of 7157683, 7157684 via cif-deposit CGI script.	7157683.cif