Crystallography Open Database

Information card for entry 4132174

Preview

Coordinates	4132174.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C33 H33 F7 N2 O3
Calculated formula	C33 H33 F7 N2 O3
SMILES	O=C(Nc1c(F)c(F)c(C(F)(F)F)c(F)c1F)C(N1C2CC(CC1CC(C2)c1ccc(OC)cc1)c1ccc(OC)cc1)(C)C
Title of publication	Second-Generation Palladium Catalyst System for Transannular C-H Functionalization of Azabicycloalkanes.
Authors of publication	Cabrera, Pablo J.; Lee, Melissa; Sanford, Melanie S.
Journal of publication	Journal of the American Chemical Society
Year of publication	2018
Journal volume	140
Journal issue	16
Pages of publication	5599 - 5606
a	13.48259 ± 0.00006 Å
b	14.45393 ± 0.00006 Å
c	16.01156 ± 0.00009 Å
α	90°
β	104.013 ± 0.0005°
γ	90°
Cell volume	3027.42 ± 0.03 Å³
Cell temperature	85 ± 2 K
Ambient diffraction temperature	85 ± 2 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0517
Residual factor for significantly intense reflections	0.0511
Weighted residual factors for significantly intense reflections	0.127
Weighted residual factors for all reflections included in the refinement	0.1275
Goodness-of-fit parameter for all reflections included in the refinement	1.048
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
242202 (current)	2019-11-26	cif/ Adding structures of 4132174 via cif-deposit CGI script.	4132174.cif