Crystallography Open Database

Information card for entry 7116895

Preview

Coordinates	7116895.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C18 H16 O3 S3
Calculated formula	C18 H16 O3 S3
SMILES	s1cccc1C1=C(SCC(=C\C(=O)OCc2ccccc2)/O1)SC
Title of publication	Amine-catalyzed tunable reactions of allenoates with dithioesters: formal [4+2] and [2+2] cycloadditions for the synthesis of 2,3-dihydro-1,4-oxathiines and enantioenriched thietanes
Authors of publication	Hai-Bin Yang; Yu-Chao Yuan; Yin Wei; Min Shi
Journal of publication	Chem.Commun.
Year of publication	2015
Journal volume	51
Pages of publication	6430
a	4.5264 ± 0.0007 Å
b	13.238 ± 0.002 Å
c	14.614 ± 0.002 Å
α	85.804 ± 0.004°
β	82.143 ± 0.003°
γ	84.097 ± 0.004°
Cell volume	861.3 ± 0.2 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	0.0625
Residual factor for significantly intense reflections	0.0495
Weighted residual factors for significantly intense reflections	0.1327
Weighted residual factors for all reflections included in the refinement	0.1431
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
180282 (current)	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 7/11/68.	7116895.cif
134444	2015-03-27	cif/ Adding structures of 7116895, 7116896 via cif-deposit CGI script.	7116895.cif