Crystallography Open Database

Information card for entry 1507026

Preview

Coordinates	1507026.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C12 H15 N O2 S
Calculated formula	C12 H15 N O2 S
SMILES	O=C1SCCCN1Cc1ccc(cc1)OC
Title of publication	Highly regioselective synthesis of tetrahydro-2H-1,3-thiazin-2-ones via rhodium-catalyzed carbonylation of N-alkylisothiazolidines.
Authors of publication	Dong, Chune; Alper, Howard
Journal of publication	Organic letters
Year of publication	2004
Journal volume	6
Journal issue	20
Pages of publication	3489 - 3492
a	21.64 ± 0.003 Å
b	5.7416 ± 0.0007 Å
c	9.5059 ± 0.0012 Å
α	90°
β	92.236 ± 0.002°
γ	90°
Cell volume	1180.2 ± 0.3 Å³
Cell temperature	206 ± 2 K
Ambient diffraction temperature	206 ± 2 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0957
Residual factor for significantly intense reflections	0.0609
Weighted residual factors for significantly intense reflections	0.1262
Weighted residual factors for all reflections included in the refinement	0.1377
Goodness-of-fit parameter for all reflections included in the refinement	1.073
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
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.	1507026.cif
120071	2014-07-11	Adding DOIs to range 1 structures.	1507026.cif
51620	2012-04-07	../uploads/cif-deposit/cod/cif Adding structures of 1507026 via cif-deposit CGI script.	1507026.cif