Crystallography Open Database

Information card for entry 4105523

Preview

Coordinates	4105523.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C20 H32 O6
Calculated formula	C20 H32 O6
SMILES	OC[C@H]1O[C@@H]2[C@](O[C@@]3([C@H](O[C@@H]4[C@](O[C@H]([C@H](O)C4)C=C)(C3)C)C2)C)(CC1)C
Title of publication	Synthesis of the C'D'E'F' Domain of Maitotoxin
Authors of publication	K. C. Nicolaou; Jae Hong Seo; Tsuyoshi Nakamura; Robert J. Aversa
Journal of publication	Journal of the American Chemical Society
Year of publication	2011
Journal volume	133
Pages of publication	214 - 219
a	10.49 ± 0.002 Å
b	6.2315 ± 0.0012 Å
c	14.9 ± 0.003 Å
α	90°
β	92.2 ± 0.03°
γ	90°
Cell volume	973.3 ± 0.3 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	3
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0804
Residual factor for significantly intense reflections	0.0671
Weighted residual factors for significantly intense reflections	0.17
Weighted residual factors for all reflections included in the refinement	0.1802
Goodness-of-fit parameter for all reflections included in the refinement	1.092
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
178801 (current)	2016-03-21	cif/4/10/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/10/55.	4105523.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 {}'	4105523.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4105523.cif
52282	2012-04-10	../uploads/cif-deposit/cod/cif Adding structures of 4105523 via cif-deposit CGI script.	4105523.cif