Crystallography Open Database

Information card for entry 4035034

Preview

Coordinates	4035034.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C11 H11 Cl F3 N O
Calculated formula	C11 H11 Cl F3 N O
SMILES	ClC(=N\O)/C(c1cc(ccc1C)C)C(F)(F)F
Title of publication	Reactions of 3,3,3-Trihalogeno-1-nitropropenes with Arenes in the Superacid CF<sub>3</sub>SO<sub>3</sub>H: Synthesis of ( Z)-3,3,3-Trihalogeno-1,2-diarylpropan-1-one Oximes and Study on the Reaction Mechanism.
Authors of publication	Golushko, Andrei A.; Sandzhieva, Maria A.; Ivanov, Alexander Yu; Boyarskaya, Irina A.; Khoroshilova, Olesya V.; Barkov, Alexey Yu; Vasilyev, Aleksander V.
Journal of publication	The Journal of organic chemistry
Year of publication	2018
Journal volume	83
Journal issue	17
Pages of publication	10142 - 10157
a	5.35148 ± 0.00012 Å
b	13.2226 ± 0.0003 Å
c	16.0719 ± 0.0003 Å
α	90°
β	96.9164 ± 0.0019°
γ	90°
Cell volume	1128.98 ± 0.04 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	6
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	0.0293
Residual factor for significantly intense reflections	0.029
Weighted residual factors for significantly intense reflections	0.0776
Weighted residual factors for all reflections included in the refinement	0.0778
Goodness-of-fit parameter for all reflections included in the refinement	1.061
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
226532 (current)	2019-11-11	cif/ Adding structures of 4035034 via cif-deposit CGI script.	4035034.cif