Crystallography Open Database

Information card for entry 4109836

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Structure parameters

Common name	C20H30O3
Formula	C20 H30 O3
Calculated formula	C20 H30 O3
SMILES	O([C@@H]1C=CC[C@@H]2[C@@H]1[C@@]1(C[C@@H]3[C@H](C2=O)COC([C@@H]3CC1)(C)C)C)C.O([C@H]1C=CC[C@H]2[C@H]1[C@]1(C[C@H]3[C@@H](C2=O)COC([C@H]3CC1)(C)C)C)C
Title of publication	Mechanistic Studies of UV Assisted [4 + 2] Cycloadditions in Synthetic Efforts toward Vibsanin E
Authors of publication	Joachim Nikolai; Øystein Loe; Paulina M. Dominiak; Oksana O. Gerlitz; Jochen Autschbach; Huw M. L. Davies
Journal of publication	Journal of the American Chemical Society
Year of publication	2007
Journal volume	129
Pages of publication	10763 - 10772
a	9.9385 ± 0.0004 Å
b	18.2555 ± 0.0007 Å
c	18.91 ± 0.0007 Å
α	90°
β	90°
γ	90°
Cell volume	3430.9 ± 0.2 Å³
Cell temperature	90 ± 1 K
Ambient diffraction temperature	90 ± 1 K
Number of distinct elements	3
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	0.0531
Residual factor for significantly intense reflections	0.0392
Weighted residual factors for significantly intense reflections	0.0945
Weighted residual factors for all reflections included in the refinement	0.109
Goodness-of-fit parameter for all reflections included in the refinement	1.084
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
301832 (current)	2025-08-20	Add cross-references to PubChem compounds in COD range 4/10/ Each referenced PubChem compound corresponds to the full crystal structure.	4109836.cif
176432	2016-02-14	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries.	4109836.cif
120076	2014-07-11	Adding DOIs to range 4/10 structures.	4109836.cif
58614	2012-05-29	cif/ Adding structures of 4109836 via cif-deposit CGI script.	4109836.cif