Crystallography Open Database

Information card for entry 1553820

Preview

Structure parameters

Formula	C21 H24 F3 N O4
Calculated formula	C21 H24 F3 N O4
SMILES	FC(F)(F)C(=C(C)C)C(c1c2ccccc2n(c1)C)CC(C(=O)OC)C(=O)OC
Title of publication	Efficient trifluoromethylation via the cyclopropanation of allenes and subsequent C–C bond cleavage
Authors of publication	Tang, Yang; Yu, Qiong; Ma, Shengming
Journal of publication	Organic Chemistry Frontiers
Year of publication	2017
Journal volume	4
Journal issue	9
Pages of publication	1762
a	15.6855 ± 0.0006 Å
b	9.6366 ± 0.0003 Å
c	13.4345 ± 0.0005 Å
α	90°
β	96.4 ± 0.001°
γ	90°
Cell volume	2018.03 ± 0.12 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	5
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	0.0632
Residual factor for significantly intense reflections	0.0424
Weighted residual factors for significantly intense reflections	0.1036
Weighted residual factors for all reflections included in the refinement	0.1171
Goodness-of-fit parameter for all reflections included in the refinement	1.021
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

For the version history of this entry, please navigate to main COD server.
The link is: https://www.crystallography.net/1553820.html