Crystallography Open Database

Information card for entry 7120832

7120831 << 7120832 >> 7120833

Preview

Coordinates	7120832.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C19 H16 Br F N4 O
Calculated formula	C19 H16 Br F N4 O
SMILES	Brc1ccc(cc1)c1nnn(c1)[C@@]([C@H](F)C)(C#N)c1ccc(OC)cc1.Brc1ccc(cc1)c1nnn(c1)[C@]([C@@H](F)C)(C#N)c1ccc(OC)cc1
Title of publication	cis-Specific cyanofluorination of vinyl azides enabled by electron-donor-acceptor complexes: synthesis of α-azido-β-fluoronitriles
Authors of publication	Wu, Shu-Wei; Liu, Jia-Li; Liu, Feng
Journal of publication	Chem. Commun.
Year of publication	2017
a	14.3713 ± 0.0015 Å
b	13.0309 ± 0.0013 Å
c	11.6849 ± 0.0011 Å
α	90°
β	112.04 ± 0.003°
γ	90°
Cell volume	2028.3 ± 0.4 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	6
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0758
Residual factor for significantly intense reflections	0.0581
Weighted residual factors for significantly intense reflections	0.2075
Weighted residual factors for all reflections included in the refinement	0.2302
Goodness-of-fit parameter for all reflections included in the refinement	0.922
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
202386 (current)	2017-10-28	cif/ Adding structures of 7120832, 7120833 via cif-deposit CGI script.	7120832.cif