Crystallography Open Database

Information card for entry 1529420

Preview

Coordinates	1529420.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C21 H23 Cl F2 N2 O
Calculated formula	C21 H23 Cl F2 N2 O
SMILES	Clc1ccc(N2CCc3ccccc3C2C(F)(F)C(=O)N(CC)CC)cc1
Title of publication	Transition-Metal-Free Dehydrosilylative Difluoroamidation of Tetrahydroisoquinolines under Mild Conditions.
Authors of publication	Chen, Qiao; Zhou, Jiawei; Wang, Yanan; Wang, Chao; Liu, Xihong; Xu, Zhaoqing; Lin, Li; Wang, Rui
Journal of publication	Organic letters
Year of publication	2015
Journal volume	17
Journal issue	17
Pages of publication	4212 - 4215
a	13.1195 ± 0.0009 Å
b	25.1207 ± 0.0017 Å
c	6.0786 ± 0.0004 Å
α	90°
β	103.299 ± 0.007°
γ	90°
Cell volume	1949.6 ± 0.2 Å³
Cell temperature	173 K
Ambient diffraction temperature	173 K
Number of distinct elements	6
Space group number	9
Hermann-Mauguin space group symbol	C 1 c 1
Hall space group symbol	C -2yc
Residual factor for all reflections	0.0519
Residual factor for significantly intense reflections	0.0412
Weighted residual factors for significantly intense reflections	0.0815
Weighted residual factors for all reflections included in the refinement	0.0889
Goodness-of-fit parameter for all reflections included in the refinement	1.044
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
154789 (current)	2015-09-06	cif/ Updating files of 1529420 Original log message: Adding full bibliography for 1529420.cif.	1529420.cif
153558	2015-08-21	cif/ Adding structures of 1529420 via cif-deposit CGI script.	1529420.cif