Crystallography Open Database

Information card for entry 1547070

Preview

Coordinates	1547070.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C21 H14 N2 O3 S
Calculated formula	C21 H14 N2 O3 S
SMILES	s1c(C(=O)Oc2cccc3cccc(NC(=O)c4ncccc4)c23)ccc1
Title of publication	Co(II)-Catalyzed Regioselective Cross-Dehydrogenative Coupling of Aryl C-H Bonds with Carboxylic Acids.
Authors of publication	Lan, Jianyong; Xie, Haisheng; Lu, Xiaoxia; Deng, Yuanfu; Jiang, Huanfeng; Zeng, Wei
Journal of publication	Organic letters
Year of publication	2017
Journal volume	19
Journal issue	16
Pages of publication	4279 - 4282
a	8.6027 ± 0.0008 Å
b	14.6659 ± 0.0009 Å
c	14.8286 ± 0.0009 Å
α	82.014 ± 0.005°
β	77.654 ± 0.006°
γ	76.926 ± 0.006°
Cell volume	1772.1 ± 0.2 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0939
Residual factor for significantly intense reflections	0.0856
Weighted residual factors for significantly intense reflections	0.2585
Weighted residual factors for all reflections included in the refinement	0.2724
Goodness-of-fit parameter for all reflections included in the refinement	1.055
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
214153 (current)	2019-03-18	cif/1 Fixing Z values and formulae	1547070.cif
200585	2017-09-12	cif/ Adding structures of 1547070 via cif-deposit CGI script.	1547070.cif