Crystallography Open Database

Information card for entry 7128112

Preview

Coordinates	7128112.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C14 H10 F3 N3 O
Calculated formula	C14 H10 F3 N3 O
SMILES	FC(F)(F)[C@@H](N=N#N)CC(=O)c1cc2c(cc1)cccc2
Title of publication	Divergent functionalization of α,β-enones: catalyst-free access to β-azido ketones and β-amino α-diazo ketones.
Authors of publication	Tu, Youshao; Dong, Honglin; Wang, Huamin; Ao, Yuhui; Liu, Yu
Journal of publication	Chemical communications (Cambridge, England)
Year of publication	2021
Journal volume	57
Journal issue	37
Pages of publication	4524 - 4527
a	7.6547 ± 0.0001 Å
b	8.3977 ± 0.0002 Å
c	21.0738 ± 0.0004 Å
α	90°
β	90°
γ	90°
Cell volume	1354.66 ± 0.04 Å³
Cell temperature	292.62 ± 0.1 K
Ambient diffraction temperature	292.62 ± 0.1 K
Number of distinct elements	5
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.0314
Residual factor for significantly intense reflections	0.0302
Weighted residual factors for significantly intense reflections	0.0831
Weighted residual factors for all reflections included in the refinement	0.0842
Goodness-of-fit parameter for all reflections included in the refinement	1.082
Diffraction radiation probe	x-ray
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
265844 (current)	2021-06-05	cif/ Updating files of 7128112 Original log message: Adding full bibliography for 7128112.cif.	7128112.cif
263465	2021-03-31	cif/ Adding structures of 7128112 via cif-deposit CGI script.	7128112.cif