Crystallography Open Database

Information card for entry 7112308

Preview

Coordinates	7112308.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C20 H20 O2 S
Calculated formula	C20 H20 O2 S
SMILES	S(C1=C(c2ccc(OC)cc2)C(=O)CC1c1ccccc1)CC
Title of publication	Regio- and stereoselective synthesis of 2-cyclopentenones via a hydrogenolysis-terminated Heck cyclization of β-alkylthio dienones.
Authors of publication	Liu, Bangyu; Zheng, Gang; Liu, Xiaocui; Xu, Cong; Liu, Jingxin; Wang, Mang
Journal of publication	Chemical Communications (Cambridge, United Kingdom)
Year of publication	2013
Journal volume	49
Journal issue	22
Pages of publication	2201 - 2203
a	19.0155 ± 0.0008 Å
b	8.21 ± 0.0003 Å
c	11.645 ± 0.0005 Å
α	90°
β	107.291 ± 0.004°
γ	90°
Cell volume	1735.83 ± 0.13 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	4
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0575
Residual factor for significantly intense reflections	0.0427
Weighted residual factors for significantly intense reflections	0.1047
Weighted residual factors for all reflections included in the refinement	0.1137
Goodness-of-fit parameter for all reflections included in the refinement	1.091
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Duplicate of	7108916
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
209795 (current)	2018-08-16	cif/7/ Updating bibliography in entries 7108916, 7112308. Marking entry 7112308 as a duplicate of entry 7108916.	7112308.cif
180237	2016-03-26	cif/7/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/11/23.	7112308.cif
110012	2014-04-18	cif/ Adding structures of 7112308 via cif-deposit CGI script.	7112308.cif