Crystallography Open Database

Information card for entry 2022678

2022677 << 2022678 >> 2022679

Preview

Coordinates	2022678.cif
Original IUCr paper	HTML

Structure parameters

Chemical name	<i>N</i>-{3-Cyano-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-(ethylsulfanyl)-1<i>H</i>-pyrazol-5-yl}-2,2,2-trifluoroacetamide
Formula	C15 H8 Cl2 F6 N4 O S
Calculated formula	C15 H8 Cl2 F6 N4 O S
SMILES	Clc1c(n2nc(c(SCC)c2NC(=O)C(F)(F)F)C#N)c(Cl)cc(c1)C(F)(F)F
Title of publication	Synthesis, spectroscopic and crystal structure studies of N-{3-cyano-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-(ethylsulfanyl)-1H-pyrazol-5-yl}-2,2,2-trifluoroacetamide
Authors of publication	Priyanka, Prabhakar; Jayanna, Bidarur K.; Sunil Kumar, Yelekere C.; Shreenivas, Mellekatte T.; Srinivasa, Gejjelegere R.; Divakara, Thayamma R.; Yathirajan, Hemmige S.; Parkin, Sean
Journal of publication	Acta Crystallographica Section E Crystallographic Communications
Year of publication	2022
Journal volume	78
Journal issue	11
a	9.935 ± 0.0003 Å
b	17.5133 ± 0.0007 Å
c	21.4662 ± 0.0008 Å
α	90°
β	90°
γ	90°
Cell volume	3735 ± 0.2 Å³
Cell temperature	90 ± 0.2 K
Ambient diffraction temperature	90 ± 0.2 K
Number of distinct elements	7
Space group number	61
Hermann-Mauguin space group symbol	P b c a
Hall space group symbol	-P 2ac 2ab
Residual factor for all reflections	0.0292
Residual factor for significantly intense reflections	0.0257
Weighted residual factors for significantly intense reflections	0.0626
Weighted residual factors for all reflections included in the refinement	0.0644
Goodness-of-fit parameter for all reflections included in the refinement	1.043
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
278354 (current)	2022-10-05	cif/ hkl/ Adding structures of 2022678 via cif-deposit CGI script.	2022678.cif