Crystallography Open Database

Information card for entry 4035910

Preview

Coordinates	4035910.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C19 H20 Cl F2 N3 O2
Calculated formula	C19 H20 Cl F2 N3 O2
SMILES	Clc1cccc([C@H](C(=O)c2n(ccn2)C)C(F)(F)C(=O)N2CCCCC2)c1
Title of publication	Dual Catalytic Switchable Divergent Synthesis: An Asymmetric Visible-Light Photocatalytic Approach to Fluorine-Containing γ-Keto Acid Frameworks.
Authors of publication	Liang, Hui; Xu, Guo-Qiang; Feng, Zhi-Tao; Wang, Zhu-Yin; Xu, Peng-Fei
Journal of publication	The Journal of organic chemistry
Year of publication	2019
Journal volume	84
Journal issue	1
Pages of publication	60 - 72
a	7.3869 ± 0.0004 Å
b	7.8823 ± 0.0005 Å
c	16.1317 ± 0.0009 Å
α	90°
β	96.726 ± 0.005°
γ	90°
Cell volume	932.82 ± 0.09 Å³
Cell temperature	173 ± 0.1 K
Ambient diffraction temperature	173 ± 0.1 K
Number of distinct elements	6
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0812
Residual factor for significantly intense reflections	0.0557
Weighted residual factors for significantly intense reflections	0.0932
Weighted residual factors for all reflections included in the refinement	0.1188
Goodness-of-fit parameter for all reflections included in the refinement	1.055
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
227310 (current)	2019-11-11	cif/ Adding structures of 4035910 via cif-deposit CGI script.	4035910.cif