Crystallography Open Database

Information card for entry 1547627

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Structure parameters

Formula	C18 H9 F12 N3 S
Calculated formula	C18 H9 F12 N3 S
SMILES	S=C(Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1)N/N=C/c1cc(C(F)(F)F)cc(c1)C(F)(F)F
Title of publication	Thiosemicarbazone organocatalysis: tetrahydropyranylation and 2-deoxygalactosylation reactions and kinetics-based mechanistic investigation
Authors of publication	Larsen, Dennis; Langhorn, Line M.; Akselsen, Olivia M.; Nielsen, Bjarne E.; Pittelkow, Michael
Journal of publication	Chem. Sci.
Year of publication	2017
a	4.7617 ± 0.0003 Å
b	31.515 ± 0.003 Å
c	13.2597 ± 0.001 Å
α	90°
β	92.153 ± 0.003°
γ	90°
Cell volume	1988.4 ± 0.3 Å³
Cell temperature	122.15 K
Ambient diffraction temperature	122.15 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0722
Residual factor for significantly intense reflections	0.0531
Weighted residual factors for significantly intense reflections	0.1135
Weighted residual factors for all reflections included in the refinement	0.1207
Goodness-of-fit parameter for all reflections included in the refinement	1.069
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
301779 (current)	2025-08-18	Add cross-references to PubChem compounds in COD range 1/54 Each referenced PubChem compound corresponds to the full crystal structure.	1547627.cif
201842	2017-10-07	cif/ Adding structures of 1547627, 1547628, 1547629, 1547630 via cif-deposit CGI script.	1547627.cif