Crystallography Open Database

Information card for entry 4114889

Preview

Coordinates	4114889.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C18 H27 O6.5
Calculated formula	C18 H27 O6.5
SMILES	C1(=O)[C@H](CCC=C[C@H]([C@H]([C@H](CCC)O1)O)O)OC(=O)/C=C/C=C/C.O
Title of publication	Total Syntheses of the Phytotoxic Lactones Herbarumin I and II and a Synthesis-Based Solution of the Pinolidoxin Puzzle
Authors of publication	Alois Fürstner; Karin Radkowski; Conny Wirtz; Richard Goddard; Christian W. Lehmann; Richard Mynott
Journal of publication	Journal of the American Chemical Society
Year of publication	2002
Journal volume	124
Pages of publication	7061 - 7069
a	14.7888 ± 0.0007 Å
b	18.5968 ± 0.001 Å
c	6.7764 ± 0.0003 Å
α	90°
β	90°
γ	90°
Cell volume	1863.68 ± 0.16 Å³
Cell temperature	100 K
Ambient diffraction temperature	100 K
Number of distinct elements	3
Space group number	18
Hermann-Mauguin space group symbol	P 21 21 2
Hall space group symbol	P 2 2ab
Residual factor for all reflections	0.1422
Residual factor for significantly intense reflections	0.0777
Weighted residual factors for significantly intense reflections	0.1627
Weighted residual factors for all reflections included in the refinement	0.194
Goodness-of-fit parameter for all reflections included in the refinement	1.094
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
176467 (current)	2016-02-16	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 4.	4114889.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 {}'	4114889.cif
120077	2014-07-12	Adding DOIs to range 4/11 structures.	4114889.cif
68253	2012-10-19	cif/ Adding structures of 4114889 via cif-deposit CGI script.	4114889.cif