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Information card for entry 1512239
Preview
| Coordinates | 1512239.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C15 H13 Cl O |
|---|---|
| Calculated formula | C15 H13 Cl O |
| SMILES | C1(=CC2(C(=O)C1)CC2)C(=C)c1ccc(cc1)Cl |
| Title of publication | Gold-Catalyzed Oxidative Cyclization of 4-Allenyl-1-ynes with 8-Methylquinoline Oxide. |
| Authors of publication | Kawade, Rahul Kisan; Liu, Rai-Shung |
| Journal of publication | Organic letters |
| Year of publication | 2013 |
| Journal volume | 15 |
| Journal issue | 16 |
| Pages of publication | 4094 - 4097 |
| a | 11.1006 ± 0.0007 Å |
| b | 9.0852 ± 0.0006 Å |
| c | 12.0402 ± 0.0007 Å |
| α | 90° |
| β | 90.869 ± 0.001° |
| γ | 90° |
| Cell volume | 1214.13 ± 0.13 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for all reflections | 0.0419 |
| Residual factor for significantly intense reflections | 0.0322 |
| Weighted residual factors for significantly intense reflections | 0.0793 |
| Weighted residual factors for all reflections included in the refinement | 0.0846 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.057 |
| 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. |
1512239.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 {}' |
1512239.cif |
| 87943 | 2013-08-27 | cif/ Adding structures of 1512239 via cif-deposit CGI script. |
1512239.cif |
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