Crystallography Open Database

Information card for entry 1544210

Preview

Coordinates	1544210.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C42 H22 F14 N2 Na O7
Calculated formula	C42 H22 F14 N2 Na O7
SMILES	C(=O)(Nc1c(F)c(F)c(c(F)c1F)C(F)(F)F)c1ccc(cc1O)C(=O)c1ccccc1.FC(F)(F)c1c(F)c(F)c(NC(=O)c2ccc(cc2O)C(=O)c2ccccc2)c(F)c1F.[Na+].O
Title of publication	Identification of monodentate oxazoline as a ligand for copper-promoted ortho-C‒H hydroxylation and amination
Authors of publication	Shang, Ming; Shao, Qian; Sun, Shang-Zheng; Chen, Yan-Qiao; Xu, Hui; Dai, Hui-Xiong; Yu, Jin-Quan
Journal of publication	Chem. Sci.
Year of publication	2017
Journal volume	8
Journal issue	2
Pages of publication	1469
a	10.857 ± 0.002 Å
b	15.141 ± 0.003 Å
c	17.359 ± 0.003 Å
α	108.566 ± 0.004°
β	96.63 ± 0.004°
γ	96.91 ± 0.004°
Cell volume	2649.3 ± 0.9 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	6
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.1361
Residual factor for significantly intense reflections	0.0695
Weighted residual factors for significantly intense reflections	0.1813
Weighted residual factors for all reflections included in the refinement	0.2064
Goodness-of-fit parameter for all reflections included in the refinement	0.872
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
191515 (current)	2017-02-04	cif/ Updating files of 1544210, 1544211 Original log message: Adding full bibliography for 1544210--1544211.cif.	1544210.cif
186785	2016-09-27	cif/ Adding structures of 1544210, 1544211 via cif-deposit CGI script.	1544210.cif