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Information card for entry 4505376
Preview
| Coordinates | 4505376.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C25 H30 O4 |
|---|---|
| Calculated formula | C25 H30 O4 |
| SMILES | O1[C@]2(O[C@H](C(=O)CC2)[C@@]21[C@H]1C(=O)C(=C[C@@]21C(C)(C)C)C(C)(C)C)c1ccccc1.O1[C@@]2(O[C@@H](C(=O)CC2)[C@]21[C@@H]1C(=O)C(=C[C@]21C(C)(C)C)C(C)(C)C)c1ccccc1 |
| Title of publication | Concomitant Polymorphism in a Spirobicyclic Dione |
| Authors of publication | Kumar, V. S. Senthil; Sheela, K. C.; Nair, Vijay; Rath, Nigam P. |
| Journal of publication | Crystal Growth & Design |
| Year of publication | 2004 |
| Journal volume | 4 |
| Journal issue | 6 |
| Pages of publication | 1245 |
| a | 14.7437 ± 0.0002 Å |
| b | 9.6022 ± 0.0001 Å |
| c | 15.4922 ± 0.0002 Å |
| α | 90° |
| β | 92.317 ± 0.001° |
| γ | 90° |
| Cell volume | 2191.47 ± 0.05 Å3 |
| Cell temperature | 213 ± 2 K |
| Ambient diffraction temperature | 213 ± 2 K |
| Number of distinct elements | 3 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/n 1 |
| Hall space group symbol | -P 2yn |
| Residual factor for all reflections | 0.0917 |
| Residual factor for significantly intense reflections | 0.0498 |
| Weighted residual factors for significantly intense reflections | 0.1003 |
| Weighted residual factors for all reflections included in the refinement | 0.1155 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.02 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 179588 (current) | 2016-03-24 | cif/4/50/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/50/53. |
4505376.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 {}' |
4505376.cif |
| 120110 | 2014-07-12 | Adding DOIs to range 4/50 structures. | 4505376.cif |
| 51406 | 2012-04-07 | ../uploads/cif-deposit/cod/cif Adding structures of 4505375, 4505376 via cif-deposit CGI script. |
4505376.cif |
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Users of the data should acknowledge the original authors of the
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