Crystallography Open Database

Information card for entry 1503821

Preview

Coordinates	1503821.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C16 H17 N O4 S
Calculated formula	C16 H17 N O4 S
SMILES	c12ccccc1[C@]13CCCC(=O)[C@H]1S([C@@H](C3)N2C(=O)OC)=O.c12ccccc1[C@@]13CCCC(=O)[C@@H]1S([C@H](C3)N2C(=O)OC)=O
Title of publication	An unusual pathway to cyclobutane formation via desulfurative intramolecular photocycloaddition of an enone benzothiazoline pair.
Authors of publication	Jo, Hyunil; Fitzgerald, Mark E.; Winkler, Jeffrey D.
Journal of publication	Organic letters
Year of publication	2009
Journal volume	11
Journal issue	8
Pages of publication	1685 - 1687
a	8.4766 ± 0.001 Å
b	11.5898 ± 0.0014 Å
c	14.494 ± 0.0019 Å
α	90°
β	95.304 ± 0.003°
γ	90°
Cell volume	1417.8 ± 0.3 Å³
Cell temperature	140 ± 1 K
Ambient diffraction temperature	140 ± 1 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	0.0463
Residual factor for significantly intense reflections	0.0403
Weighted residual factors for significantly intense reflections	0.0926
Weighted residual factors for all reflections included in the refinement	0.0963
Goodness-of-fit parameter for all reflections included in the refinement	1.063
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.	1503821.cif
91932	2013-12-28	cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs.	1503821.cif
39111	2012-03-07	../uploads/cif-deposit/cod/cif Adding structures of 1503821 via cif-deposit CGI script.	1503821.cif