Crystallography Open Database

Information card for entry 1503725

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Structure parameters

Formula	C7 H7 F3 N2 O2 S
Calculated formula	C7 H7 F3 N2 O2 S
SMILES	S(=O)(=O)(N=n1cc(ccc1)C)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	10.483 ± 0.005 Å
b	7.23 ± 0.004 Å
c	13.081 ± 0.006 Å
α	90°
β	107.27 ± 0.04°
γ	90°
Cell volume	946.7 ± 0.8 Å³
Cell temperature	93.1 K
Number of distinct elements	6
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for significantly intense reflections	0.0415
Weighted residual factors for all reflections included in the refinement	0.1522
Goodness-of-fit parameter for all reflections included in the refinement	1.195
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
301775 (current)	2025-08-18	Add cross-references to PubChem compounds in COD range 1/50 Each referenced PubChem compound corresponds to the full crystal structure.	1503725.cif
176435	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.	1503725.cif
91932	2013-12-28	cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs.	1503725.cif
39024	2012-03-07	../uploads/cif-deposit/cod/cif Adding structures of 1503725 via cif-deposit CGI script.	1503725.cif