Crystallography Open Database

Information card for entry 1502341

Preview

Coordinates	1502341.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C12 H13 N O3 S
Calculated formula	C12 H13 N O3 S
SMILES	S(C(=C\C(=O)C)\c1cc(N(=O)=O)ccc1)CC
Title of publication	Regio- and stereoselective synthesis of multisubstituted olefins and conjugate dienes by using α-oxo ketene dithioacetals as the building blocks.
Authors of publication	Jin, Weiwei; Du, Wangming; Yang, Qin; Yu, Haifeng; Chen, Jiping; Yu, Zhengkun
Journal of publication	Organic letters
Year of publication	2011
Journal volume	13
Journal issue	16
Pages of publication	4272 - 4275
a	7.7751 ± 0.0006 Å
b	10.3561 ± 0.0008 Å
c	30.771 ± 0.002 Å
α	90°
β	90°
γ	90°
Cell volume	2477.7 ± 0.3 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	5
Space group number	29
Hermann-Mauguin space group symbol	P b c 21
Hall space group symbol	P 2c -2b
Residual factor for all reflections	0.0585
Residual factor for significantly intense reflections	0.0524
Weighted residual factors for significantly intense reflections	0.1322
Weighted residual factors for all reflections included in the refinement	0.1357
Goodness-of-fit parameter for all reflections included in the refinement	0.997
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.	1502341.cif
91932	2013-12-28	cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs.	1502341.cif
35911	2012-02-28	cif/ Reorganising ranges 1, 3, 5, 6 and 8 into a prefix-directory tree.	1502341.cif
35641	2012-02-26	../uploads/cif-deposit/cod/cif Adding structures of 1502341 via cif-deposit CGI script.	1502341.cif