Crystallography Open Database

Information card for entry 1506047

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Structure parameters

Formula	C20 H32 O3 Si
Calculated formula	C20 H32 O3 Si
SMILES	[Si](O[C@@H]1CC[C@]2(O)CCC3=C4[C@]12CC[C@@H]4CC3=O)(C(C)(C)C)(C)C.[Si](O[C@H]1CC[C@@]2(O)CCC3=C4[C@@]12CC[C@H]4CC3=O)(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	10.2128 ± 0.001 Å
b	14.5819 ± 0.0014 Å
c	26.706 ± 0.003 Å
α	90°
β	90°
γ	90°
Cell volume	3977.1 ± 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	0.0667
Residual factor for significantly intense reflections	0.0564
Weighted residual factors for significantly intense reflections	0.1571
Weighted residual factors for all reflections included in the refinement	0.1683
Goodness-of-fit parameter for all reflections included in the refinement	1.038
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
301775 (current)	2025-08-18	Add cross-references to PubChem compounds in COD range 1/50 Each referenced PubChem compound corresponds to the full crystal structure.	1506047.cif
176729	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.	1506047.cif
120071	2014-07-11	Adding DOIs to range 1 structures.	1506047.cif
47953	2012-03-26	../uploads/cif-deposit/cod/cif Adding structures of 1506047 via cif-deposit CGI script.	1506047.cif