Crystallography Open Database

Information card for entry 4513882

Preview

Coordinates	4513882.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C35 H30 Br N3 O2
Calculated formula	C35 H30 Br N3 O2
SMILES	Brc1ccc(C2=NO[C@@]([C@@H]3N(CCc4c5c(n(c34)Cc3ccc(cc3)C)cccc5)c3ccccc3)(C2)C=O)cc1.Brc1ccc(C2=NO[C@]([C@H]3N(CCc4c5c(n(c34)Cc3ccc(cc3)C)cccc5)c3ccccc3)(C2)C=O)cc1
Title of publication	Enantioselective Aerobic Oxidative C(sp3)‒H Olefination of Amines via Cooperative Photoredox and Asymmetric Catalysis
Authors of publication	Wei, Guo; Zhang, Chenhao; Bureš, Filip; Ye, Xinyi; Tan, Choon-Hong; Jiang, Zhiyong
Journal of publication	ACS Catalysis
Year of publication	2016
Journal volume	6
Journal issue	6
Pages of publication	3708
a	10.6203 ± 0.0004 Å
b	11.0296 ± 0.0004 Å
c	13.8669 ± 0.0005 Å
α	102.003 ± 0.003°
β	107.216 ± 0.003°
γ	99.873 ± 0.003°
Cell volume	1469.68 ± 0.1 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293.15 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	0.0675
Residual factor for significantly intense reflections	0.0593
Weighted residual factors for significantly intense reflections	0.1714
Weighted residual factors for all reflections included in the refinement	0.1817
Goodness-of-fit parameter for all reflections included in the refinement	1.057
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
183556 (current)	2016-06-17	cif/ Updating files of 4513882 Original log message: Adding full bibliography for 4513882.cif.	4513882.cif
182855	2016-05-11	cif/ Adding structures of 4513882 via cif-deposit CGI script.	4513882.cif