Crystallography Open Database

Information card for entry 7114472

Preview

Coordinates	7114472.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C16 H32 O3 Si
Calculated formula	C16 H32 O3 Si
SMILES	[Si](O[C@@H]1[C@H]2[C@H]([C@@H](C[C@H]1O)CO)CCC2)(C)(C)C(C)(C)C
Title of publication	Synthesis of the bicyclic dienone core of the antitumor agent ottelione B
Authors of publication	Clive, Derrick L. J.; Fletcher, Stephen P.
Journal of publication	Chemical Communications
Year of publication	2002
Journal issue	17
Pages of publication	1940
a	10.4325 ± 0.0014 Å
b	7.3565 ± 0.001 Å
c	11.6823 ± 0.0015 Å
α	90°
β	96.132 ± 0.003°
γ	90°
Cell volume	891.4 ± 0.2 Å³
Cell temperature	193 ± 2 K
Ambient diffraction temperature	193 ± 2 K
Number of distinct elements	4
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0842
Residual factor for significantly intense reflections	0.0554
Weighted residual factors for significantly intense reflections	0.1125
Weighted residual factors for all reflections included in the refinement	0.1241
Goodness-of-fit parameter for all reflections included in the refinement	1.005
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
180258 (current)	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 7/11/44.	7114472.cif
116801	2014-06-13	cif/ Adding structures of 7114471, 7114472, 7114473 via cif-deposit CGI script.	7114472.cif