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Information card for entry 1508399
Preview
| Coordinates | 1508399.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Common name | beta-cyclodextrin Aegelinol clathrate hydrate |
|---|---|
| Chemical name | cyclomaltoheptaose pyranocoumarin clathrate hydrate |
| Formula | C56 H102.5 O50.75 |
| Calculated formula | C56 H102.5 O50.75 |
| Title of publication | Determination of the Absolute Configuration of Aegelinol by Crystallization of Its Inclusion Complex with beta-Cyclodextrin |
| Authors of publication | Elasaad, Kossay; Alkhatib, Racha; Hennebelle, Thierry; Norberg, Bernadette; Wouters, Johan |
| Journal of publication | Crystals |
| Year of publication | 2012 |
| Journal volume | 2 |
| Journal issue | 4 |
| Pages of publication | 1441 - 1454 |
| a | 15.4039 ± 0.0012 Å |
| b | 15.2813 ± 0.0012 Å |
| c | 17.8904 ± 0.0014 Å |
| α | 99.662 ± 0.001° |
| β | 113.423 ± 0.001° |
| γ | 102.481 ± 0.001° |
| Cell volume | 3618.4 ± 0.5 Å3 |
| Cell temperature | 149.8 ± 0.5 K |
| Ambient diffraction temperature | 149.8 ± 0.5 K |
| Number of distinct elements | 3 |
| Space group number | 1 |
| Hermann-Mauguin space group symbol | P 1 |
| Hall space group symbol | P 1 |
| Residual factor for all reflections | 0.071 |
| Residual factor for significantly intense reflections | 0.0657 |
| Weighted residual factors for significantly intense reflections | 0.19 |
| Weighted residual factors for all reflections included in the refinement | 0.1966 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.054 |
| Diffraction radiation wavelength | 1.54179 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 176432 (current) | 2016-02-14 | cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries. |
1508399.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 {}' |
1508399.cif |
| 120071 | 2014-07-11 | Adding DOIs to range 1 structures. | 1508399.cif |
| 68981 | 2012-11-29 | cif/ Adding structures of 1508399 via cif-deposit CGI script. |
1508399.cif |
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