Crystallography Open Database

Information card for entry 1547236

Preview

Coordinates	1547236.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C18 H18 Cl Co F N O2
Calculated formula	C18 H18 Cl Co F N O2
SMILES	[Co]12345(N(Cl)C(=O)c6ccc(F)cc16)([c]1([c]3([c]4([c]5([c]21C)C)C)C)C)C#[O]
Title of publication	Direct Access to Cobaltacycles via C-H Activation: N-Chloroamide-Enabled Room-Temperature Synthesis of Heterocycles.
Authors of publication	Yu, Xiaolong; Chen, Kehao; Guo, Shan; Shi, Pengfei; Song, Chao; Zhu, Jin
Journal of publication	Organic letters
Year of publication	2017
Journal volume	19
Journal issue	19
Pages of publication	5348 - 5351
a	13.6337 ± 0.0007 Å
b	14.573 ± 0.0007 Å
c	17.0961 ± 0.0009 Å
α	90°
β	90°
γ	90°
Cell volume	3396.7 ± 0.3 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	7
Space group number	61
Hermann-Mauguin space group symbol	P b c a
Hall space group symbol	-P 2ac 2ab
Residual factor for all reflections	0.0731
Residual factor for significantly intense reflections	0.0531
Weighted residual factors for significantly intense reflections	0.134
Weighted residual factors for all reflections included in the refinement	0.1469
Goodness-of-fit parameter for all reflections included in the refinement	1.037
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
202786 (current)	2017-11-07	cif/ Updating files of 1547236, 1547237 Original log message: Adding full bibliography for 1547236--1547237.cif.	1547236.cif
201047	2017-09-20	cif/ Adding structures of 1547236 via cif-deposit CGI script.	1547236.cif