Crystallography Open Database

Information card for entry 1503978

Preview

Coordinates	1503978.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	(R)-[4-Iso-propyl-3-(toluene-4-sulfonyl)-2 -(toluene-4-sulfonylmethylene)-3,4-dihydro-2H-benzo [e][1,3]thiazine
Formula	C26 H27 N O4 S3
Calculated formula	C26 H27 N O4 S3
SMILES	S(=O)(=O)(c1ccc(cc1)C)/C=C\1Sc2c([C@H](N1S(=O)(=O)c1ccc(cc1)C)C(C)C)cccc2
Title of publication	Catalytic generation of cesium acetylide by CsF: synthesis of 1,3-benzothiazines from cyclic sulfenamides.
Authors of publication	Spitz, Cédric; Lohier, Jean-François; Reboul, Vincent; Metzner, Patrick
Journal of publication	Organic letters
Year of publication	2009
Journal volume	11
Journal issue	13
Pages of publication	2776 - 2779
a	7.9756 ± 0.0013 Å
b	12.987 ± 0.002 Å
c	11.917 ± 0.002 Å
α	90°
β	95.938 ± 0.009°
γ	90°
Cell volume	1227.7 ± 0.3 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	5
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0367
Residual factor for significantly intense reflections	0.034
Weighted residual factors for significantly intense reflections	0.096
Weighted residual factors for all reflections included in the refinement	0.0977
Goodness-of-fit parameter for all reflections included in the refinement	1.174
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
176432 (current)	2016-02-14	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries.	1503978.cif
91932	2013-12-28	cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs.	1503978.cif
39235	2012-03-07	../uploads/cif-deposit/cod/cif Adding structures of 1503978 via cif-deposit CGI script.	1503978.cif