Crystallography Open Database

Information card for entry 1503900

Preview

Coordinates	1503900.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C14 H13 F2 N O3 S2
Calculated formula	C14 H13 F2 N O3 S2
SMILES	S(=O)(=NS(=O)(=O)c1ccc(cc1)C)(C(F)F)c1ccccc1
Title of publication	N-Tosyl-S-difluoromethyl-S-phenylsulfoximine: a new difluoromethylation reagent for S-, N-, and C-nucleophiles.
Authors of publication	Zhang, Wei; Wang, Fei; Hu, Jinbo
Journal of publication	Organic letters
Year of publication	2009
Journal volume	11
Journal issue	10
Pages of publication	2109 - 2112
a	10.0146 ± 0.0011 Å
b	9.3156 ± 0.001 Å
c	16.9927 ± 0.0019 Å
α	90°
β	100.27 ± 0.002°
γ	90°
Cell volume	1559.9 ± 0.3 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 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 all reflections	0.0654
Residual factor for significantly intense reflections	0.0478
Weighted residual factors for significantly intense reflections	0.1202
Weighted residual factors for all reflections included in the refinement	0.1298
Goodness-of-fit parameter for all reflections included in the refinement	0.971
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.	1503900.cif
91932	2013-12-28	cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs.	1503900.cif
39181	2012-03-07	../uploads/cif-deposit/cod/cif Adding structures of 1503900 via cif-deposit CGI script.	1503900.cif