Crystallography Open Database

Information card for entry 1516113

Preview

Coordinates	1516113.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C11 H12 F N O2
Calculated formula	C11 H12 F N O2
SMILES	F[C@@](c1ccccc1)([C@H]1NC(=O)OC1)C.F[C@](c1ccccc1)([C@@H]1NC(=O)OC1)C
Title of publication	Iron(II)-Catalyzed Intramolecular Olefin Aminofluorination.
Authors of publication	Lu, Deng-Fu; Liu, Guan-Sai; Zhu, Cheng-Liang; Yuan, Bo; Xu, Hao
Journal of publication	Organic letters
Year of publication	2014
Journal volume	16
Journal issue	11
Pages of publication	2912 - 2915
a	11.272 ± 0.002 Å
b	5.8049 ± 0.001 Å
c	16.158 ± 0.003 Å
α	90°
β	108.477 ± 0.003°
γ	90°
Cell volume	1002.8 ± 0.3 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0655
Residual factor for significantly intense reflections	0.0496
Weighted residual factors for significantly intense reflections	0.1268
Weighted residual factors for all reflections included in the refinement	0.1401
Goodness-of-fit parameter for all reflections included in the refinement	1.031
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
176729 (current)	2016-02-18	cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1.	1516113.cif
119308	2014-07-05	cif/ Updating files of 1516113 Original log message: Adding full bibliography for 1516113.cif.	1516113.cif
113812	2014-05-15	cif/ Adding structures of 1516113 via cif-deposit CGI script.	1516113.cif