Crystallography Open Database

Information card for entry 1503977

Preview

Coordinates	1503977.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	(R)-[4-Phenyl-3-(toluene-4-sulfonyl)-3,4-dihydro-benzo[e][1,3] thiazin-2-ylidene]-acetic acid methyl ester
Formula	C24 H21 N O4 S2
Calculated formula	C24 H21 N O4 S2
SMILES	S(=O)(=O)(N1[C@@H](c2c(SC\1=C/C(=O)OC)cccc2)c1ccccc1)c1ccc(C)cc1
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	8.0696 ± 0.0002 Å
b	11.8879 ± 0.0002 Å
c	22.2809 ± 0.0004 Å
α	90°
β	90°
γ	90°
Cell volume	2137.42 ± 0.07 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	5
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.0423
Residual factor for significantly intense reflections	0.0347
Weighted residual factors for significantly intense reflections	0.0898
Weighted residual factors for all reflections included in the refinement	0.0981
Goodness-of-fit parameter for all reflections included in the refinement	1.106
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.	1503977.cif
91932	2013-12-28	cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs.	1503977.cif
39234	2012-03-07	../uploads/cif-deposit/cod/cif Adding structures of 1503977 via cif-deposit CGI script.	1503977.cif