Crystallography Open Database

Information card for entry 1549411

Preview

Coordinates	1549411.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	C
Formula	C13 H12 Cl F6 N O
Calculated formula	C13 H12 Cl F6 N O
SMILES	ClN(C(=O)c1c(cccc1C(F)(F)F)C(F)(F)F)C(C)(C)C
Title of publication	Reagent-dictated site selectivity in intermolecular aliphatic C-H functionalizations using nitrogen-centered radicals.
Authors of publication	Carestia, Anthony M.; Ravelli, Davide; Alexanian, Erik J.
Journal of publication	Chemical science
Year of publication	2018
Journal volume	9
Journal issue	24
Pages of publication	5360 - 5365
a	7.6263 ± 0.0006 Å
b	16.9562 ± 0.0013 Å
c	10.843 ± 0.0009 Å
α	90°
β	92.648 ± 0.004°
γ	90°
Cell volume	1400.64 ± 0.19 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 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	0.0385
Residual factor for significantly intense reflections	0.0312
Weighted residual factors for significantly intense reflections	0.084
Weighted residual factors for all reflections included in the refinement	0.0887
Goodness-of-fit parameter for all reflections included in the refinement	1.028
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
228633 (current)	2019-11-17	cif/ Updating files of 1549411 Original log message: Adding full bibliography for 1549411.cif.	1549411.cif
207762	2018-05-14	cif/ Adding structures of 1549411 via cif-deposit CGI script.	1549411.cif