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Information card for entry 1505529
Preview
| Coordinates | 1505529.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C20 H16 O2 |
|---|---|
| Calculated formula | C20 H16 O2 |
| SMILES | COC1(C#C)c2ccccc2C(c2c1cccc2)(OC)C#C |
| Title of publication | Triptycenediols by rhodium-catalyzed [2+2+2] cycloaddition. |
| Authors of publication | Taylor, Mark S.; Swager, Timothy M. |
| Journal of publication | Organic letters |
| Year of publication | 2007 |
| Journal volume | 9 |
| Journal issue | 18 |
| Pages of publication | 3695 - 3697 |
| a | 19.365 ± 0.004 Å |
| b | 11.66 ± 0.002 Å |
| c | 15.931 ± 0.003 Å |
| α | 90° |
| β | 124.003 ± 0.003° |
| γ | 90° |
| Cell volume | 2982.1 ± 1 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 3 |
| Space group number | 15 |
| Hermann-Mauguin space group symbol | C 1 2/c 1 |
| Hall space group symbol | -C 2yc |
| Residual factor for all reflections | 0.0651 |
| Residual factor for significantly intense reflections | 0.0484 |
| Weighted residual factors for significantly intense reflections | 0.1217 |
| Weighted residual factors for all reflections included in the refinement | 0.1335 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.026 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 176729 (current) | 2016-02-18 | cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1. |
1505529.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 {}' |
1505529.cif |
| 120071 | 2014-07-11 | Adding DOIs to range 1 structures. | 1505529.cif |
| 45700 | 2012-03-20 | ../uploads/cif-deposit/cod/cif Adding structures of 1505529 via cif-deposit CGI script. |
1505529.cif |
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