Crystallography Open Database

Information card for entry 4132175

Preview

Coordinates	4132175.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C31 H33 F7 N2 O4
Calculated formula	C31 H33 F7 N2 O4
SMILES	FC(F)(F)c1c(F)c(F)c(NC(=O)C(N2[C@@H]3[C@@H](OC(=O)C(C)(C)C)C=C[C@H]2C[C@@H](C3)c2ccc(OC)cc2)(C)C)c(F)c1F.FC(F)(F)c1c(F)c(F)c(NC(=O)C(N2[C@H]3[C@H](OC(=O)C(C)(C)C)C=C[C@@H]2C[C@H](C3)c2ccc(OC)cc2)(C)C)c(F)c1F
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	8.7749 ± 0.0002 Å
b	11.2077 ± 0.0002 Å
c	15.1378 ± 0.0003 Å
α	101.086 ± 0.0017°
β	91.8988 ± 0.0018°
γ	98.755 ± 0.0017°
Cell volume	1440.95 ± 0.05 Å³
Cell temperature	85 ± 2 K
Ambient diffraction temperature	85 ± 2 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0378
Residual factor for significantly intense reflections	0.0362
Weighted residual factors for significantly intense reflections	0.0956
Weighted residual factors for all reflections included in the refinement	0.097
Goodness-of-fit parameter for all reflections included in the refinement	1.017
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
242203 (current)	2019-11-26	cif/ Adding structures of 4132175 via cif-deposit CGI script.	4132175.cif