Crystallography Open Database

Information card for entry 1507053

Preview

Coordinates	1507053.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C14 H14 N2 O5 S2
Calculated formula	C14 H14 N2 O5 S2
SMILES	c1(ccc(cc1)COC(=O)[C@@H]1[C@@H](S[C@H]2CC(=O)N12)SC)N(=O)=O.c1(ccc(cc1)COC(=O)[C@H]1[C@H](S[C@@H]2CC(=O)N12)SC)N(=O)=O
Title of publication	S-alkyl dithioformates as 1,3-dipolarophiles. Generation of C(2)-unsubstituted penems.
Authors of publication	Sanchez, Sylvie; Bateson, John H.; O'Hanlon, Peter J; Gallagher, Timothy
Journal of publication	Organic letters
Year of publication	2004
Journal volume	6
Journal issue	16
Pages of publication	2781 - 2783
a	5.2929 ± 0.0009 Å
b	12.414 ± 0.002 Å
c	24.582 ± 0.004 Å
α	90°
β	94.917 ± 0.003°
γ	90°
Cell volume	1609.2 ± 0.5 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	5
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	0.1516
Residual factor for significantly intense reflections	0.0551
Weighted residual factors for significantly intense reflections	0.094
Weighted residual factors for all reflections included in the refinement	0.1172
Goodness-of-fit parameter for all reflections included in the refinement	0.966
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.	1507053.cif
120071	2014-07-11	Adding DOIs to range 1 structures.	1507053.cif
51642	2012-04-07	../uploads/cif-deposit/cod/cif Adding structures of 1507053 via cif-deposit CGI script.	1507053.cif