Crystallography Open Database

Information card for entry 4036201

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Structure parameters

Formula	C21 H17 Cl2 F3 N2 O S
Calculated formula	C21 H17 Cl2 F3 N2 O S
SMILES	c12c(cccn2)cccc1NC(=O)C(Cc1c(cccc1Cl)Cl)(CSC(F)(F)F)C
Title of publication	Palladium(II)-catalyzed directed trifluoromethylthiolation of unactivated C(sp³)-H bonds.
Authors of publication	Xiong, Heng-Ying; Besset, Tatiana; Cahard, Dominique; Pannecoucke, Xavier
Journal of publication	The Journal of organic chemistry
Year of publication	2015
Journal volume	80
Journal issue	8
Pages of publication	4204 - 4212
a	13.5783 ± 0.0019 Å
b	12.2811 ± 0.0017 Å
c	13.771 ± 0.002 Å
α	90°
β	112.448 ± 0.002°
γ	90°
Cell volume	2122.4 ± 0.5 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	7
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	0.0623
Residual factor for significantly intense reflections	0.0476
Weighted residual factors for significantly intense reflections	0.1239
Weighted residual factors for all reflections included in the refinement	0.1368
Goodness-of-fit parameter for all reflections included in the refinement	1.04
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
301828 (current)	2025-08-20	Add cross-references to PubChem compounds in COD range 4/03/ Each referenced PubChem compound corresponds to the full crystal structure.	4036201.cif
234385	2019-11-23	cif/ Adding structures of 4036201 via cif-deposit CGI script.	4036201.cif