Crystallography Open Database

Information card for entry 4026588

Preview

Coordinates	4026588.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C21 H30 O3
Calculated formula	C21 H30 O3
SMILES	C1C[C@@H]([C@H]2C[C@H]([C@@H](CC[C@@H]([C@@H]12)CO)OC(=O)c1ccccc1)C)C.C1C[C@H]([C@@H]2C[C@@H]([C@H](CC[C@H]([C@H]12)CO)OC(=O)c1ccccc1)C)C
Title of publication	Synthetic Studies on Dicyclopenta[a,d]cyclooctane Terpenoids: Construction of the Core Structure of Fusicoccins and Ophiobolins on the Route Involving a Wagner-Meerwein Rearrangement
Authors of publication	Michał Michalak; Karol Michalak; Zofia Urbanczyk-Lipkowska; Jerzy Wicha
Journal of publication	Journal of Organic Chemistry
Year of publication	2011
Journal volume	76
Pages of publication	7497 - 7509
a	16.607 ± 0.003 Å
b	5.175 ± 0.001 Å
c	21.855 ± 0.004 Å
α	90°
β	90.73 ± 0.03°
γ	90°
Cell volume	1878.1 ± 0.6 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	3
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.2426
Residual factor for significantly intense reflections	0.0656
Weighted residual factors for significantly intense reflections	0.1422
Weighted residual factors for all reflections included in the refinement	0.1883
Goodness-of-fit parameter for all reflections included in the refinement	1.024
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
178444 (current)	2016-03-21	cif/4/02/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/02/65.	4026588.cif
130086	2015-01-23	cod/ (robertas@burundukas) The 'cif_fix_values' program was applied to CIFs that have generated the validation messages containing tag '_exptl_crystal_density_meas'. 16946 CIFs had a values that were perceived as 'not measured' and they were changed to '?'. The total of 17089 CIFs was changed. Those that were not corrected by 'cif_fix_values' were reformatted by the parser (e.g. a doi tag was moved to another place). The processing command was: mysql -u cod_reader -h www.crystallography.net cod -e \ 'select distinct codid from validation \ where message like \ "%tag%_exptl_crystal_density_meas'\''%"' -NB \ \| xargs -i sh -c 'cif_fix_values {} \ \| cif_filter --add-cif-header {} \ \| sponge {}'	4026588.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4026588.cif
39690	2012-03-07	../uploads/cif-deposit/cod/cif Adding structures of 4026588 via cif-deposit CGI script.	4026588.cif