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Information card for entry 4105523
Preview
Coordinates | 4105523.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C20 H32 O6 |
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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 Fobs | No |
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 |
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Users of the data should acknowledge the original authors of the
structural data.