Crystallography Open Database

Information card for entry 4114435

Preview

Coordinates	4114435.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C20 H26 O5 S
Calculated formula	C20 H26 O5 S
SMILES	S(=O)(=O)([C@H]1CC[C@@H]2[C@]3(O[C@@H]1C1(OCCO1)C3)CCC2)c1ccc(cc1)C.S(=O)(=O)([C@@H]1CC[C@H]2[C@@]3(O[C@H]1C1(OCCO1)C3)CCC2)c1ccc(cc1)C
Title of publication	Cyclooctanoid Ring Systems from Mixed Acetals via Heteroatom-Assisted [1,2]-Shift of Oxonium Ylides
Authors of publication	Fredrik P. Marmsäter; Graham K. Murphy; F. G. West
Journal of publication	Journal of the American Chemical Society
Year of publication	2003
Journal volume	125
Pages of publication	14724 - 14725
a	12.6104 ± 0.0014 Å
b	16.2906 ± 0.0019 Å
c	17.927 ± 0.002 Å
α	90°
β	90°
γ	90°
Cell volume	3682.8 ± 0.7 Å³
Cell temperature	193 ± 2 K
Ambient diffraction temperature	193 ± 2 K
Number of distinct elements	4
Space group number	61
Hermann-Mauguin space group symbol	P b c a
Hall space group symbol	-P 2ac 2ab
Residual factor for all reflections	0.067
Residual factor for significantly intense reflections	0.0481
Weighted residual factors for significantly intense reflections	0.1064
Weighted residual factors for all reflections included in the refinement	0.1143
Goodness-of-fit parameter for all reflections included in the refinement	1.057
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
178915 (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 4/11/44.	4114435.cif
120077	2014-07-12	Adding DOIs to range 4/11 structures.	4114435.cif
67756	2012-10-03	cif/ Adding structures of 4114435 via cif-deposit CGI script.	4114435.cif