Crystallography Open Database

Information card for entry 1516224

Preview

Coordinates	1516224.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C15 H14 O2 S
Calculated formula	C15 H14 O2 S
SMILES	S(/C(=C\C(=O)c1occc1)c1ccccc1)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	10.5132 ± 0.0012 Å
b	10.9768 ± 0.0012 Å
c	12.1803 ± 0.0014 Å
α	106.285 ± 0.002°
β	91.85 ± 0.002°
γ	90.48 ± 0.002°
Cell volume	1348.3 ± 0.3 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	4
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0817
Residual factor for significantly intense reflections	0.063
Weighted residual factors for significantly intense reflections	0.1768
Weighted residual factors for all reflections included in the refinement	0.1909
Goodness-of-fit parameter for all reflections included in the refinement	1.078
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Duplicate of	1502342
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
210339 (current)	2018-09-02	cif/1/ Updating bibliography in entries 1502342, 1516224. Marking entry 1516224 as a duplicate of entry 1502342.	1516224.cif
176729	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.	1516224.cif
129076	2014-12-26	Fixing formulae and Z values for several entries	1516224.cif
114301	2014-05-23	cif/ Adding structures of 1516224 via cif-deposit CGI script.	1516224.cif