Crystallography Open Database

Information card for entry 7118668

Preview

Coordinates	7118668.cif

Structure parameters

Formula	C29 H21 N O
Calculated formula	C29 H21 N O
SMILES	O=C(c1ccccc1)[C@@H](c1c2ncc(c3ccccc3)cc2ccc1)c1ccccc1
Title of publication	Cobalt(III) catalyzed C-8 selective C-H and C-O coupling of quinoline N-oxide with internal alkynes via C-H activation and oxygen atom transfer
Authors of publication	Nagaraju Barsu; Malay Sen; J. Richard Premkumar; Basker Sundararaju
Journal of publication	Chem.Commun.
Year of publication	2016
Journal volume	52
Pages of publication	1338
a	9.002 ± 0.002 Å
b	13.225 ± 0.003 Å
c	17.293 ± 0.004 Å
α	90°
β	90°
γ	90°
Cell volume	2058.8 ± 0.8 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	4
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	0.0624
Residual factor for significantly intense reflections	0.0451
Weighted residual factors for significantly intense reflections	0.0966
Weighted residual factors for all reflections included in the refinement	0.1162
Goodness-of-fit parameter for all reflections included in the refinement	1.07
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
176428 (current)	2016-02-13	Replaced deprecated COD CIF data names with their more modern alternatives. The _cod_cif_authors_sg_Hall and _cod_cif_authors_sg_H-M data items were renamed to _cod_original_sg_symbol_Hall and _cod_cif_authors_sg_H-M respectively.	7118668.cif
175292	2016-01-29	cif/ Adding structures of 7118668 via cif-deposit CGI script.	7118668.cif