Crystallography Open Database

Information card for entry 1553460

Preview

Coordinates	1553460.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C27 H26 Cl2 F3 N7 S
Calculated formula	C27 H26 Cl2 F3 N7 S
SMILES	C(Sc1c2N(C)c3nc(ccc3)N(C)c3cccc(n3)N(c3cccc(n3)N(C)c1ccc2)C)(F)(F)F.C(Cl)Cl
Title of publication	Synthesis of trifluoromethylthiolated azacalix[1]arene[3]pyridines from the Cu(ii)-mediated direct trifluoromethylthiolation reaction of arenes via reactive arylcopper(iii) intermediates
Authors of publication	Wang, Fei; Zhao, Liang; You, Jingsong; Wang, Mei-Xiang
Journal of publication	Organic Chemistry Frontiers
Year of publication	2016
Journal volume	3
Journal issue	7
Pages of publication	880
a	16.558 ± 0.003 Å
b	17.307 ± 0.004 Å
c	19.571 ± 0.004 Å
α	90°
β	90°
γ	90°
Cell volume	5608 ± 2 Å³
Cell temperature	173.15 K
Ambient diffraction temperature	173.15 K
Number of distinct elements	6
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	0.0947
Residual factor for significantly intense reflections	0.0895
Weighted residual factors for significantly intense reflections	0.2241
Weighted residual factors for all reflections included in the refinement	0.2349
Goodness-of-fit parameter for all reflections included in the refinement	1.243
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
235022 (current)	2019-11-23	cif/ Adding structures of 1553460, 1553461, 1553462 via cif-deposit CGI script.	1553460.cif