Crystallography Open Database

Information card for entry 4031170

Preview

Coordinates	4031170.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C13 H14 O2 S
Calculated formula	C13 H14 O2 S
SMILES	S(/C(=C1\C(=O)OCC1)CC)c1ccccc1
Title of publication	Selective Thiolative Lactonization of Internal Alkynes Bearing a Hydroxyl Group with Carbon Monoxide and Organic Disulfides Catalyzed by Transition-Metal Complexes.
Authors of publication	Higashimae, Shinya; Tamai, Taichi; Nomoto, Akihiro; Ogawa, Akiya
Journal of publication	The Journal of organic chemistry
Year of publication	2015
Journal volume	80
Journal issue	14
Pages of publication	7126 - 7133
a	19.5452 ± 0.0004 Å
b	6.7915 ± 0.00012 Å
c	17.2517 ± 0.0003 Å
α	90°
β	90°
γ	90°
Cell volume	2290.01 ± 0.07 Å³
Cell temperature	123 K
Ambient diffraction temperature	123 K
Number of distinct elements	4
Space group number	60
Hermann-Mauguin space group symbol	P b c n
Hall space group symbol	-P 2n 2ab
Residual factor for significantly intense reflections	0.0413
Weighted residual factors for all reflections included in the refinement	0.1036
Goodness-of-fit parameter for all reflections included in the refinement	1.144
Diffraction radiation wavelength	0.71075 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
152879 (current)	2015-08-05	cif/ Updating files of 4031170 Original log message: Adding full bibliography for 4031170.cif.	4031170.cif
140978	2015-07-08	cif/ Adding structures of 4031170 via cif-deposit CGI script.	4031170.cif