Crystallography Open Database

Information card for entry 4513885

Preview

Coordinates	4513885.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C22 H18 Br N
Calculated formula	C22 H18 Br N
SMILES	Brc1cc2n(c(c(c3ccccc3)c2cc1)c1ccccc1)CC
Title of publication	Rhodium-Catalyzed Annulation of Tertiary AnilineN-Oxides toN-Alkylindoles: Regioselective C‒H Activation, Oxygen-Atom Transfer, andN-Dealkylative Cyclization
Authors of publication	Li, Bin; Xu, Hong; Wang, Huanan; Wang, Baiquan
Journal of publication	ACS Catalysis
Year of publication	2016
Journal volume	6
Journal issue	6
Pages of publication	3856
a	9.67 ± 0.0018 Å
b	19.62 ± 0.003 Å
c	9.9545 ± 0.0018 Å
α	90°
β	112.567 ± 0.003°
γ	90°
Cell volume	1744 ± 0.5 Å³
Cell temperature	113 ± 2 K
Ambient diffraction temperature	113 ± 2 K
Number of distinct elements	4
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	0.0251
Residual factor for significantly intense reflections	0.0213
Weighted residual factors for significantly intense reflections	0.0558
Weighted residual factors for all reflections included in the refinement	0.0568
Goodness-of-fit parameter for all reflections included in the refinement	1.071
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
183552 (current)	2016-06-17	cif/ Updating files of 4513884, 4513885 Original log message: Adding full bibliography for 4513884--4513885.cif.	4513885.cif
183012	2016-05-19	cif/ Adding structures of 4513885 via cif-deposit CGI script.	4513885.cif