Crystallography Open Database

Information card for entry 4033322

Preview

Coordinates	4033322.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C10 H8 F3 I N2 O2
Calculated formula	C10 H8 F3 I N2 O2
SMILES	ICC1N(N=C(C1)C(F)(F)F)C(=O)c1occc1
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	8.741 ± 0.0006 Å
b	5.5915 ± 0.0004 Å
c	25.644 ± 0.003 Å
α	90°
β	95.471 ± 0.009°
γ	90°
Cell volume	1247.65 ± 0.19 Å³
Cell temperature	295.19 ± 0.1 K
Ambient diffraction temperature	295.19 ± 0.1 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	0.0809
Residual factor for significantly intense reflections	0.052
Weighted residual factors for significantly intense reflections	0.0891
Weighted residual factors for all reflections included in the refinement	0.104
Goodness-of-fit parameter for all reflections included in the refinement	1.052
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.	4033322.cif
204769	2018-01-06	cif/ Adding structures of 4033322 via cif-deposit CGI script.	4033322.cif