Crystallography Open Database

Information card for entry 1506048

Preview

Coordinates	1506048.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C20 H32 O3 Si
Calculated formula	C20 H32 O3 Si
SMILES	[Si](O[C@H]1C[C@@H]2C(=O)CC[C@H]3C(=O)C[C@@H]4CC[C@@H]1[C@]234)(C)(C)C(C)(C)C.[Si](O[C@@H]1C[C@H]2C(=O)CC[C@@H]3C(=O)C[C@H]4CC[C@H]1[C@@]234)(C)(C)C(C)(C)C
Title of publication	A Pauson-Khand and ring-expansion approach to the aquariane ring system.
Authors of publication	Thornton, Paul D.; Burnell, D. Jean
Journal of publication	Organic letters
Year of publication	2006
Journal volume	8
Journal issue	15
Pages of publication	3195 - 3198
a	13.2975 ± 0.0011 Å
b	6.2587 ± 0.0004 Å
c	23.837 ± 0.002 Å
α	90°
β	104.319 ± 0.002°
γ	90°
Cell volume	1922.2 ± 0.3 Å³
Cell temperature	153 ± 2 K
Ambient diffraction temperature	153 ± 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	0.0799
Residual factor for significantly intense reflections	0.0729
Weighted residual factors for significantly intense reflections	0.1987
Weighted residual factors for all reflections included in the refinement	0.2068
Goodness-of-fit parameter for all reflections included in the refinement	1.118
Diffraction radiation wavelength	0.7107 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
176729 (current)	2016-02-18	cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1.	1506048.cif
120071	2014-07-11	Adding DOIs to range 1 structures.	1506048.cif
47954	2012-03-26	../uploads/cif-deposit/cod/cif Adding structures of 1506048 via cif-deposit CGI script.	1506048.cif