Crystallography Open Database

Information card for entry 1546097

Preview

Coordinates	1546097.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C14 H13 F6 N O2
Calculated formula	C14 H13 F6 N O2
SMILES	[C@@]1(CCCC[C@H]1c1ccc(cc1)C(F)(F)F)(C(F)(F)F)N(=O)=O.[C@]1(CCCC[C@@H]1c1ccc(cc1)C(F)(F)F)(C(F)(F)F)N(=O)=O
Title of publication	Trifluoromethylation of Secondary Nitroalkanes.
Authors of publication	Gietter-Burch, Amber A S; Devannah, Vijayarajan; Watson, Donald A.
Journal of publication	Organic letters
Year of publication	2017
Journal volume	19
Journal issue	11
Pages of publication	2957 - 2960
a	15.0424 ± 0.0012 Å
b	9.1167 ± 0.0007 Å
c	42.181 ± 0.003 Å
α	90°
β	96.995 ± 0.001°
γ	90°
Cell volume	5741.5 ± 0.8 Å³
Cell temperature	200 ± 2 K
Ambient diffraction temperature	200 ± 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	0.0884
Residual factor for significantly intense reflections	0.0592
Weighted residual factors for significantly intense reflections	0.1374
Weighted residual factors for all reflections included in the refinement	0.1533
Goodness-of-fit parameter for all reflections included in the refinement	1.05
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
197506 (current)	2017-06-05	cif/ Updating files of 1546097 Original log message: Adding full bibliography for 1546097.cif.	1546097.cif
196910	2017-05-24	cif/ Adding structures of 1546097 via cif-deposit CGI script.	1546097.cif