Crystallography Open Database

Information card for entry 7114025

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Structure parameters

Chemical name	(1R,5S,8R)-3-oxo-1-ethyl-5-(tert-butydimethylsiloxy)methyl-8-hydroxy-2,6-dioxabicyclo[3.3.0]ocatne
Formula	C15 H28 O5 Si
Calculated formula	C15 H28 O5 Si
SMILES	[Si](OC[C@@]12OC[C@@H](O)[C@@]1(OC(=O)C2)CC)(C(C)(C)C)(C)C
Title of publication	An enantioselective synthetic pathway towards plakortones
Authors of publication	Lee, Hing Ken; Wong, Henry N. C.
Journal of publication	Chemical Communications
Year of publication	2002
Journal issue	18
Pages of publication	2114 - 2115
a	7.6575 ± 0.0009 Å
b	10.613 ± 0.001 Å
c	22.158 ± 0.003 Å
α	90°
β	90°
γ	90°
Cell volume	1800.8 ± 0.4 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	4
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.0535
Residual factor for significantly intense reflections	0.0365
Weighted residual factors for significantly intense reflections	0.0866
Weighted residual factors for all reflections included in the refinement	0.0955
Goodness-of-fit parameter for all reflections included in the refinement	0.964
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
301857 (current)	2025-08-22	Add cross-references to PubChem compounds in COD range 7/11/ Each referenced PubChem compound corresponds to the full crystal structure.	7114025.cif
180254	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 7/11/40.	7114025.cif
173443	2016-01-04	cif/ (antanas@kurmis) Updating bibliographies for multiple entries.	7114025.cif
116517	2014-06-13	cif/ Adding structures of 7114025, 7114026, 7114027 via cif-deposit CGI script.	7114025.cif