Crystallography Open Database

Information card for entry 7158166

Preview

Coordinates	7158166.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	SM569
Formula	C8 H4 F3 I N2 O3
Calculated formula	C8 H4 F3 I N2 O3
SMILES	[I](=N/C(=O)C(F)(F)F)\c1c(N(=O)=O)cccc1
Title of publication	A bench-stable N-trifluoroacetyl nitrene equivalent for a simple synthesis of 2-trifluoromethyl oxazoles.
Authors of publication	Kobayashi, Yusuke; Masakado, Sota; Murai, Takuya; Hamada, Shohei; Furuta, Takumi; Takemoto, Yoshiji
Journal of publication	Organic & biomolecular chemistry
Year of publication	2021
Journal volume	19
Journal issue	30
Pages of publication	6628 - 6632
a	4.9637 ± 0.0002 Å
b	20.0442 ± 0.0007 Å
c	10.3335 ± 0.0004 Å
α	90°
β	101.298 ± 0.004°
γ	90°
Cell volume	1008.19 ± 0.07 Å³
Cell temperature	93 K
Ambient diffraction temperature	93 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	0.065
Residual factor for significantly intense reflections	0.0641
Weighted residual factors for significantly intense reflections	0.1774
Weighted residual factors for all reflections included in the refinement	0.1789
Goodness-of-fit parameter for all reflections included in the refinement	1.118
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
268944 (current)	2021-09-06	cif/ Updating files of 7158166 Original log message: Adding full bibliography for 7158166.cif.	7158166.cif
267363	2021-07-08	cif/ Adding structures of 7158166 via cif-deposit CGI script.	7158166.cif