Crystallography Open Database

Information card for entry 2311278

Preview

Coordinates	2311278.cif
Original IUCr paper	HTML

Structure parameters

Chemical name	1,7,8,9-Tetrachloro-4-(2-fluorobenzyl)-10,10-dimethoxy-4-azatricyclo[5.2.1.0^2,6^]dec-8-ene-3,5-dione
Formula	C17 H12 Cl4 F N O4
Calculated formula	C17 H12 Cl4 F N O4
SMILES	Cl[C@]12[C@@H]3C(=O)N(C(=O)[C@@H]3[C@](Cl)(C(=C1Cl)Cl)C2(OC)OC)c1c(F)cccc1
Title of publication	Crystal structure of 1,7,8,9-tetra-chloro-4-(2-fluoro-benz-yl)-10,10-dimeth-oxy-4-aza-tri-cyclo-[5.2.1.0(2,6)]dec-8-ene-3,5-dione.
Authors of publication	Zhong, Jia-Liang; Hou, Jia-Wei; Liu, Li-Hong; Liu, He
Journal of publication	Acta crystallographica. Section E, Crystallographic communications
Year of publication	2015
Journal volume	71
Journal issue	Pt 1
Pages of publication	o32
a	9.965 ± 0.002 Å
b	10.982 ± 0.002 Å
c	16.926 ± 0.003 Å
α	90°
β	90°
γ	90°
Cell volume	1852.3 ± 0.6 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	6
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	0.0679
Residual factor for significantly intense reflections	0.0456
Weighted residual factors for significantly intense reflections	0.0928
Weighted residual factors for all reflections included in the refinement	0.1008
Goodness-of-fit parameter for all reflections included in the refinement	1
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
245751 (current)	2019-12-25	cif/ Adding structures of 2311278 via cif-deposit CGI script.	2311278.cif