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Information card for entry 7111619
Preview
| Coordinates | 7111619.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C15 H18 O |
|---|---|
| Calculated formula | C15 H18 O |
| SMILES | c1(c(c(c2ccccc2c1)C)C)C(CC)O |
| Title of publication | A 1,3-carbonyl shift in the platinum-catalyzed aromatization of 2-epoxy-1-(methoxyalk-2-ynyl)benzenes |
| Authors of publication | Chaudhuri, Rupsha; Das, Arindam; Liao, Hsin-Yi; Liu, Rai-Shung |
| Journal of publication | Chemical Communications |
| Year of publication | 2010 |
| Journal volume | 46 |
| Journal issue | 25 |
| Pages of publication | 4601 - 4603 |
| a | 8.5257 ± 0.0013 Å |
| b | 11.462 ± 0.002 Å |
| c | 13.094 ± 0.002 Å |
| α | 86.572 ± 0.007° |
| β | 75.395 ± 0.006° |
| γ | 86.188 ± 0.006° |
| Cell volume | 1234.3 ± 0.3 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 2 K |
| Number of distinct elements | 3 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.1429 |
| Residual factor for significantly intense reflections | 0.0622 |
| Weighted residual factors for significantly intense reflections | 0.1491 |
| Weighted residual factors for all reflections included in the refinement | 0.1911 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.011 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 180230 (current) | 2016-03-26 | cif/7/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/11/16. |
7111619.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 {}' |
7111619.cif |
| 96703 | 2014-01-29 | cif/ Adding structures of 7111619 via cif-deposit CGI script. |
7111619.cif |
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Users of the data should acknowledge the original authors of the
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