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Information card for entry 4114890
Preview
| Coordinates | 4114890.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Chemical name | (2R,3S,4S)-2,3-((1-methylethylidene)-dioxy)-1,4-O-p-bromobenzoyloxy-heptane |
|---|---|
| Formula | C24 H26 Br2 O6 |
| Calculated formula | C24 H26 Br2 O6 |
| SMILES | Brc1ccc(C(=O)O[C@H]([C@H]2[C@@H](COC(=O)c3ccc(Br)cc3)OC(O2)(C)C)CCC)cc1 |
| 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 | 11.7691 ± 0.0002 Å |
| b | 5.7168 ± 0.0001 Å |
| c | 18.3157 ± 0.0002 Å |
| α | 90° |
| β | 108.209 ± 0.001° |
| γ | 90° |
| Cell volume | 1170.6 ± 0.03 Å3 |
| Cell temperature | 100 K |
| Ambient diffraction temperature | 100 K |
| Number of distinct elements | 4 |
| Space group number | 4 |
| Hermann-Mauguin space group symbol | P 1 21 1 |
| Hall space group symbol | P 2yb |
| Residual factor for all reflections | 0.0426 |
| Residual factor for significantly intense reflections | 0.0377 |
| Weighted residual factors for significantly intense reflections | 0.0979 |
| Weighted residual factors for all reflections included in the refinement | 0.1071 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.123 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 178919 (current) | 2016-03-22 | cif/4/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/11/48. |
4114890.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 {}' |
4114890.cif |
| 120077 | 2014-07-12 | Adding DOIs to range 4/11 structures. | 4114890.cif |
| 68254 | 2012-10-19 | cif/ Adding structures of 4114890 via cif-deposit CGI script. |
4114890.cif |
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