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Information card for entry 1517074
Preview
| Coordinates | 1517074.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C23 H20 |
|---|---|
| Calculated formula | C23 H20 |
| SMILES | c12C(=C(CCCc1cccc2)c1ccccc1)c1ccccc1 |
| Title of publication | Cu-Catalyzed Arylcarbocyclization of Alkynes with Diaryliodonium Salts through C-C Bond Formation on Inert C(sp3)-H Bond. |
| Authors of publication | Peng, Jing; Chen, Chao; Chen, Junjie; Su, Xiang; Xi, Chanjuan; Chen, Hui |
| Journal of publication | Organic letters |
| Year of publication | 2014 |
| Journal volume | 16 |
| Journal issue | 14 |
| Pages of publication | 3776 |
| a | 5.606 ± 0.003 Å |
| b | 8.951 ± 0.007 Å |
| c | 17.058 ± 0.011 Å |
| α | 81.48 ± 0.05° |
| β | 82.58 ± 0.05° |
| γ | 77.41 ± 0.04° |
| Cell volume | 822 ± 1 Å3 |
| Cell temperature | 295 ± 2 K |
| Ambient diffraction temperature | 295 ± 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 | 0.172 |
| Residual factor for significantly intense reflections | 0.1114 |
| Weighted residual factors for significantly intense reflections | 0.2341 |
| Weighted residual factors for all reflections included in the refinement | 0.247 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.886 |
| 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. |
1517074.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 {}' |
1517074.cif |
| 121366 | 2014-08-05 | cif/ Updating files of 1517072, 1517073, 1517074 Original log message: Adding full bibliography for 1517072--1517074.cif. |
1517074.cif |
| 119996 | 2014-07-11 | cif/ Adding structures of 1517074 via cif-deposit CGI script. |
1517074.cif |
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Users of the data should acknowledge the original authors of the
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