Crystallography Open Database

Information card for entry 1506074

Preview

Coordinates	1506074.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C22 H20 N2 O4 S
Calculated formula	C22 H20 N2 O4 S
SMILES	S(=O)(=O)(N1CC[C@H]([C@@]2(C(=O)Oc3c([C@H]12)cccc3)C#N)C=C)c1ccc(cc1)C.S(=O)(=O)(N1CC[C@@H]([C@]2(C(=O)Oc3c([C@@H]12)cccc3)C#N)C=C)c1ccc(cc1)C
Title of publication	Decarboxylative ring contractions and olefin insertions of vinyl oxazinanones.
Authors of publication	Wang, Chao; Tunge, Jon A.
Journal of publication	Organic letters
Year of publication	2006
Journal volume	8
Journal issue	15
Pages of publication	3211 - 3214
a	7.7457 ± 0.0006 Å
b	8.3807 ± 0.0006 Å
c	15.1631 ± 0.0012 Å
α	85.166 ± 0.002°
β	89.549 ± 0.002°
γ	74.976 ± 0.001°
Cell volume	947.18 ± 0.13 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0584
Residual factor for significantly intense reflections	0.0459
Weighted residual factors for significantly intense reflections	0.1193
Weighted residual factors for all reflections included in the refinement	0.1257
Goodness-of-fit parameter for all reflections included in the refinement	1.037
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.	1506074.cif
120071	2014-07-11	Adding DOIs to range 1 structures.	1506074.cif
47977	2012-03-26	../uploads/cif-deposit/cod/cif Adding structures of 1506074 via cif-deposit CGI script.	1506074.cif