Crystallography Open Database

Information card for entry 4131708

Preview

Coordinates	4131708.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C49 H41 Br2 F N3 O2 Rh S2
Calculated formula	C49 H41 Br2 F N3 O2 Rh S2
Title of publication	Visible-Light-Activated Asymmetric β-C-H Functionalization of Acceptor-Substituted Ketones with 1,2-Dicarbonyl Compounds.
Authors of publication	Ma, Jiajia; Rosales, Anthony R.; Huang, Xiaoqiang; Harms, Klaus; Riedel, Radostan; Wiest, Olaf; Meggers, Eric
Journal of publication	Journal of the American Chemical Society
Year of publication	2017
Journal volume	139
Journal issue	48
Pages of publication	17245 - 17248
a	12.8614 ± 0.0001 Å
b	17.9146 ± 0.0002 Å
c	18.8871 ± 0.0002 Å
α	90°
β	90°
γ	90°
Cell volume	4351.72 ± 0.08 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	8
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.0279
Residual factor for significantly intense reflections	0.0265
Weighted residual factors for significantly intense reflections	0.0678
Weighted residual factors for all reflections included in the refinement	0.0687
Goodness-of-fit parameter for all reflections included in the refinement	1.063
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
241877 (current)	2019-11-25	cif/ Adding structures of 4131708 via cif-deposit CGI script.	4131708.cif