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Information card for entry 4114888
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| Coordinates | 4114888.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Common name | Herbarumin II |
|---|---|
| Chemical name | 2,7,8-trihydroxy-5-dodecen-9-olide |
| Formula | C12.5 H20.5 Cl1.5 O5 |
| Calculated formula | C12.52 H13 Cl1.5 O5 |
| 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 | 9.4709 ± 0.0006 Å |
| b | 9.4709 ± 0.0006 Å |
| c | 33.6977 ± 0.0016 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 3022.6 ± 0.3 Å3 |
| Cell temperature | 100 K |
| Ambient diffraction temperature | 100 K |
| Number of distinct elements | 4 |
| Space group number | 92 |
| Hermann-Mauguin space group symbol | P 41 21 2 |
| Hall space group symbol | P 4abw 2nw |
| Residual factor for all reflections | 0.119 |
| Residual factor for significantly intense reflections | 0.0888 |
| Weighted residual factors for significantly intense reflections | 0.1996 |
| Weighted residual factors for all reflections included in the refinement | 0.2176 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.078 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | No |
| 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. |
4114888.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 {}' |
4114888.cif |
| 120077 | 2014-07-12 | Adding DOIs to range 4/11 structures. | 4114888.cif |
| 68252 | 2012-10-19 | cif/ Adding structures of 4114888 via cif-deposit CGI script. |
4114888.cif |
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Users of the data should acknowledge the original authors of the
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