Crystallography Open Database

Information card for entry 7119114

7119113 << 7119114 >> 7119115

Preview

Coordinates	7119114.cif
External links	PubChem

Structure parameters

Formula	C17 H16 F3 N O4 S
Calculated formula	C17 H16 F3 N O4 S
SMILES	S(=O)(=O)(Oc1c2c(C(=O)N3CCCCC3)cccc2ccc1)C(F)(F)F
Title of publication	Palladium-catalyzed directing group-assisted C8-triflation of naphthalenes
Authors of publication	Zhi-Wei Yang; Qi Zhang; Yuan-Ye Jiang; Lei Li; Bin Xiao; Yao Fu
Journal of publication	Chem.Commun.
Year of publication	2016
Journal volume	52
Pages of publication	6709
a	9.3925 ± 0.0008 Å
b	9.5682 ± 0.0009 Å
c	10.9216 ± 0.001 Å
α	73.528 ± 0.008°
β	66.26 ± 0.009°
γ	85.458 ± 0.007°
Cell volume	860.9 ± 0.15 Å³
Cell temperature	289 ± 2 K
Ambient diffraction temperature	289 ± 2 K
Number of distinct elements	6
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0819
Residual factor for significantly intense reflections	0.0562
Weighted residual factors for significantly intense reflections	0.1306
Weighted residual factors for all reflections included in the refinement	0.1518
Goodness-of-fit parameter for all reflections included in the refinement	1.036
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
301857 (current)	2025-08-22	Add cross-references to PubChem compounds in COD range 7/11/ Each referenced PubChem compound corresponds to the full crystal structure.	7119114.cif
185751	2016-08-11	cif/ Adding structures of 7119114 via cif-deposit CGI script.	7119114.cif