Crystallography Open Database

Information card for entry 1545407

Preview

Coordinates	1545407.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C13 H13 Cl F3 N O2
Calculated formula	C13 H13 Cl F3 N O2
SMILES	Clc1cc2c(N(C(OCC(F)(F)F)CC2)C(=O)C)cc1
Title of publication	A Four-Component Cascade C-H Functionalization/Cyclization/Nucleophilic Substitution Reaction To Construct α-Functionalized Tetrahydroquinolines by the Strategy of in Situ Directing Group Formation.
Authors of publication	Bai, Peng; Li, Ya-Qiong; Huang, Zhi-Zhen
Journal of publication	Organic letters
Year of publication	2017
Journal volume	19
Journal issue	6
Pages of publication	1374 - 1377
a	7.9012 ± 0.0007 Å
b	20.4333 ± 0.0018 Å
c	8.2112 ± 0.0006 Å
α	90°
β	93.865 ± 0.007°
γ	90°
Cell volume	1322.66 ± 0.19 Å³
Cell temperature	169.8 K
Ambient diffraction temperature	169.8 K
Number of distinct elements	6
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0638
Residual factor for significantly intense reflections	0.043
Weighted residual factors for significantly intense reflections	0.0922
Weighted residual factors for all reflections included in the refinement	0.1063
Goodness-of-fit parameter for all reflections included in the refinement	1.031
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
194882 (current)	2017-04-04	cif/ Updating files of 1545407 Original log message: Adding full bibliography for 1545407.cif.	1545407.cif
192921	2017-03-04	cif/ Adding structures of 1545407 via cif-deposit CGI script.	1545407.cif