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Information card for entry 1511968
Preview
| Coordinates | 1511968.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C15 H12 |
|---|---|
| Calculated formula | C15 H12 |
| SMILES | c1ccc(Cc2c(c(c3ccccc3)c3ccccc3c2C)c2ccccc2)cc1 |
| Title of publication | Pd-Catalyzed π-Chelation Assistedortho-C‒H Activation and Annulation of Allylarenes with Internal Alkynes |
| Authors of publication | Gandeepan, Parthasarathy; Cheng, Chien-Hong |
| Journal of publication | Organic Letters |
| Year of publication | 2013 |
| Journal volume | 15 |
| Journal issue | 9 |
| Pages of publication | 2084 |
| a | 9.9191 ± 0.0014 Å |
| b | 11.0491 ± 0.0016 Å |
| c | 11.6448 ± 0.0017 Å |
| α | 70.716 ± 0.002° |
| β | 83.065 ± 0.003° |
| γ | 67.371 ± 0.002° |
| Cell volume | 1111.9 ± 0.3 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 2 K |
| Number of distinct elements | 2 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.1143 |
| Residual factor for significantly intense reflections | 0.0581 |
| Weighted residual factors for significantly intense reflections | 0.1376 |
| Weighted residual factors for all reflections included in the refinement | 0.178 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.028 |
| 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. |
1511968.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 {}' |
1511968.cif |
| 85849 | 2013-05-07 | cif/ Adding structures of 1511968 via cif-deposit CGI script. |
1511968.cif |
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Users of the data should acknowledge the original authors of the
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