Crystallography Open Database

Information card for entry 4112292

Preview

Coordinates	4112292.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C23 H24 O5 S2
Calculated formula	C23 H24 O5 S2
SMILES	S(=O)(=O)(c1ccccc1)C1(S(=O)(=O)c2ccccc2)C[C@H]2[C@@H](C1)CC(=O)C\2=C/CC.S(=O)(=O)(c1ccccc1)C1(S(=O)(=O)c2ccccc2)C[C@@H]2[C@H](C1)CC(=O)C\2=C/CC
Title of publication	Rhodium-Catalyzed Carbonylative [3+2+1] Cycloaddition Reaction: Catalytic Formation of Bicyclic Cyclohexenones from Trienes and Carbon Monoxide
Authors of publication	Sang Ick Lee; Ji Hoon Park; Young Keun Chung; Sueg-Geun Lee
Journal of publication	Journal of the American Chemical Society
Year of publication	2004
Journal volume	126
Pages of publication	2714 - 2715
a	32.965 ± 0.003 Å
b	8.034 Å
c	16.39 ± 0.002 Å
α	90°
β	90.701 ± 0.003°
γ	90°
Cell volume	4340.4 ± 0.7 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	4
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.1493
Residual factor for significantly intense reflections	0.1244
Weighted residual factors for significantly intense reflections	0.3467
Weighted residual factors for all reflections included in the refinement	0.3639
Goodness-of-fit parameter for all reflections included in the refinement	1.139
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
178893 (current)	2016-03-22	cif/4/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/11/22.	4112292.cif
120077	2014-07-12	Adding DOIs to range 4/11 structures.	4112292.cif
64663	2012-08-22	cif/ Adding structures of 4112292 via cif-deposit CGI script.	4112292.cif