Crystallography Open Database

Information card for entry 4513884

Preview

Coordinates	4513884.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C24 H21 N O2
Calculated formula	C24 H21 N O2
SMILES	O=C(OCC)c1cc2n(c(c(c2cc1)c1ccccc1)c1ccccc1)C
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	12.787 ± 0.002 Å
b	12.7131 ± 0.0018 Å
c	12.427 ± 0.002 Å
α	90°
β	114.445 ± 0.003°
γ	90°
Cell volume	1839.1 ± 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/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0399
Residual factor for significantly intense reflections	0.0365
Weighted residual factors for significantly intense reflections	0.1046
Weighted residual factors for all reflections included in the refinement	0.1068
Goodness-of-fit parameter for all reflections included in the refinement	1.074
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.	4513884.cif
183011	2016-05-19	cif/ Adding structures of 4513884 via cif-deposit CGI script.	4513884.cif