Crystallography Open Database

Information card for entry 1506212

Preview

Coordinates	1506212.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	compound 9
Chemical name	Pentacoordinate 1,2-thiazetidine
Formula	C25 H15 F12 N O2 S
Calculated formula	C25 H15 F12 N O2 S
SMILES	S12(OC(c3c2cccc3)(C(F)(F)F)C(F)(F)F)(=O)N(C(C1c1ccccc1)(C(F)(F)F)C(F)(F)F)c1ccccc1
Title of publication	A potential intermediate for the aza-Corey-Chaykovsky reaction: synthesis, structure, and thermolysis of a pentacoordinate 1,2-thiazetidine 1-oxide.
Authors of publication	Kano, Naokazu; Daicho, Yuya; Kawashima, Takayuki
Journal of publication	Organic letters
Year of publication	2006
Journal volume	8
Journal issue	20
Pages of publication	4625 - 4627
a	10.371 ± 0.004 Å
b	16.811 ± 0.007 Å
c	14.108 ± 0.006 Å
α	90°
β	90°
γ	90°
Cell volume	2459.7 ± 1.7 Å³
Cell temperature	110 ± 2 K
Ambient diffraction temperature	110 ± 2 K
Number of distinct elements	6
Space group number	33
Hermann-Mauguin space group symbol	P n a 21
Hall space group symbol	P 2c -2n
Residual factor for all reflections	0.0249
Residual factor for significantly intense reflections	0.0243
Weighted residual factors for significantly intense reflections	0.0569
Weighted residual factors for all reflections included in the refinement	0.0572
Goodness-of-fit parameter for all reflections included in the refinement	1.056
Diffraction radiation wavelength	0.7107 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.	1506212.cif
120071	2014-07-11	Adding DOIs to range 1 structures.	1506212.cif
48095	2012-03-26	../uploads/cif-deposit/cod/cif Adding structures of 1506212 via cif-deposit CGI script.	1506212.cif