Crystallography Open Database

Information card for entry 4033321

Preview

Coordinates	4033321.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C12 H11 F3 N2 O
Calculated formula	C12 H11 F3 N2 O
SMILES	FC(F)(F)/C(=N/NC(=O)c1ccccc1)CC=C
Title of publication	Cascade Oxidation/Halogenoaminocyclization Reaction of Trifluoromethylated Homoallylic N-Acylhydrazines: Metal-free Synthesis of CF<sub>3</sub>-Substituted Pyrazolines.
Authors of publication	Wang, Yuxiang; Wang, Ke-Hu; Su, Yingpeng; Yang, Zheng; Wen, Lan; Liu, Lili; Wang, Juanjuan; Huang, Danfeng; Hu, Yulai
Journal of publication	The Journal of organic chemistry
Year of publication	2018
Journal volume	83
Journal issue	2
Pages of publication	939 - 950
a	8.853 ± 0.001 Å
b	19.2845 ± 0.0011 Å
c	8.0635 ± 0.0008 Å
α	90°
β	116.194 ± 0.013°
γ	90°
Cell volume	1235.3 ± 0.2 Å³
Cell temperature	290.83 ± 0.1 K
Ambient diffraction temperature	290.83 ± 0.1 K
Number of distinct elements	5
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	0.1195
Residual factor for significantly intense reflections	0.0637
Weighted residual factors for significantly intense reflections	0.1407
Weighted residual factors for all reflections included in the refinement	0.1843
Goodness-of-fit parameter for all reflections included in the refinement	1.042
Diffraction radiation probe	x-ray
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
227558 (current)	2019-11-12	cif/ Updating files of 4033321, 4033322 Original log message: Adding full bibliography for 4033321--4033322.cif.	4033321.cif
204768	2018-01-06	cif/ Adding structures of 4033321 via cif-deposit CGI script.	4033321.cif