Crystallography Open Database

Information card for entry 1504983

Preview

Coordinates	1504983.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C15 H15 F15 N4 O6 S2
Calculated formula	C15 H15 F15 N4 O6 S2
SMILES	S(=O)(=O)(N=S([O-])(=O)C(F)(F)F)C(F)(F)F.FC(F)(F)Cn1c[n+](cc1C[C@H](NCC(F)(F)F)C(=O)OC)CC(F)(F)F
Title of publication	Fluoroalkylation of imidazoles by hypervalent iodonium salts.
Authors of publication	Lu, Changqing; VanDerveer, Don; DesMarteau, Darryl D.
Journal of publication	Organic letters
Year of publication	2008
Journal volume	10
Journal issue	24
Pages of publication	5565 - 5568
a	9.4561 ± 0.0019 Å
b	12.914 ± 0.003 Å
c	11.47 ± 0.002 Å
α	90°
β	109.58 ± 0.03°
γ	90°
Cell volume	1319.7 ± 0.5 Å³
Cell temperature	183 ± 2 K
Ambient diffraction temperature	183 ± 2 K
Number of distinct elements	6
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0334
Residual factor for significantly intense reflections	0.0305
Weighted residual factors for significantly intense reflections	0.0714
Weighted residual factors for all reflections included in the refinement	0.0727
Goodness-of-fit parameter for all reflections included in the refinement	1.073
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
176729 (current)	2016-02-18	cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1.	1504983.cif
91932	2013-12-28	cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs.	1504983.cif
42521	2012-03-13	../uploads/cif-deposit/cod/cif Adding structures of 1504983 via cif-deposit CGI script.	1504983.cif