Crystallography Open Database

Information card for entry 7118185

Preview

Coordinates	7118185.cif
Original paper (by DOI)	HTML

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	Barsu, Nagaraju; Sen, Malay; Premkumar, J. Richard; Sundararaju, Basker
Journal of publication	Chemical communications (Cambridge, England)
Year of publication	2016
Journal volume	52
Journal issue	7
Pages of publication	1338 - 1341
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
175860 (current)	2016-02-04	cif/ Updating files of 7118185 Original log message: Adding full bibliography for 7118185.cif.	7118185.cif
171845	2016-01-01	cif/ Adding structures of 7118185 via cif-deposit CGI script.	7118185.cif