Crystallography Open Database

Information card for entry 1503726

Preview

Coordinates	1503726.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C10 H7 F3 N2 O2 S
Calculated formula	C10 H7 F3 N2 O2 S
SMILES	S(=O)(=O)(N=n1ccc2c(cccc2)c1)C(F)(F)F
Title of publication	Direct transfer of the sulfonylimino group of imino-lambda3-bromane to N-heterocycles and trialkylamines: synthesis of N-iminoammonium ylides under metal-free conditions.
Authors of publication	Ochiai, Masahito; Kawano, Yufuko; Kaneaki, Takao; Tada, Norihiro; Miyamoto, Kazunori
Journal of publication	Organic letters
Year of publication	2009
Journal volume	11
Journal issue	2
Pages of publication	281 - 284
a	6.808 ± 0.003 Å
b	9.009 ± 0.003 Å
c	10.357 ± 0.004 Å
α	65.29 ± 0.03°
β	81.76 ± 0.03°
γ	66.58 ± 0.03°
Cell volume	529.3 ± 0.4 Å³
Cell temperature	93.1 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 significantly intense reflections	0.0332
Weighted residual factors for all reflections included in the refinement	0.088
Goodness-of-fit parameter for all reflections included in the refinement	1.008
Diffraction radiation wavelength	0.71075 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
176435 (current)	2016-02-14	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries from ranges 1, 2.	1503726.cif
91932	2013-12-28	cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs.	1503726.cif
39025	2012-03-07	../uploads/cif-deposit/cod/cif Adding structures of 1503726 via cif-deposit CGI script.	1503726.cif