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Information card for entry 7113821
Preview
| Coordinates | 7113821.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C11 H13 N O |
|---|---|
| Calculated formula | C11 H13 N O |
| SMILES | O=C1[C@@]2([C@H](CCC1)CCC2=C)C#N.O=C1[C@]2([C@@H](CCC1)CCC2=C)C#N |
| Title of publication | Palladium(II) acetate mediated oxidative cyclization of ω-unsaturated α-cyano ketones. A facile methylenecyclopentane annulation process |
| Authors of publication | Kung, Liang-Rern; Tu, Che-Hao; Shia, Kak-Shan; Liu, Hsing-Jang |
| Journal of publication | Chemical Communications (Cambridge, United Kingdom) |
| Year of publication | 2003 |
| Journal issue | 19 |
| Pages of publication | 2490 - 2491 |
| a | 7.041 ± 0.0008 Å |
| b | 11.3049 ± 0.0014 Å |
| c | 12.3768 ± 0.0014 Å |
| α | 90° |
| β | 100.859 ± 0.002° |
| γ | 90° |
| Cell volume | 967.5 ± 0.2 Å3 |
| Cell temperature | 290 ± 2 K |
| Ambient diffraction temperature | 290 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/n 1 |
| Hall space group symbol | -P 2yn |
| Residual factor for all reflections | 0.1788 |
| Residual factor for significantly intense reflections | 0.1209 |
| Weighted residual factors for significantly intense reflections | 0.2372 |
| Weighted residual factors for all reflections included in the refinement | 0.2633 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.213 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Duplicate of | 7104813 |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 209762 (current) | 2018-08-16 | cif/7/ Updating bibliography in entries 7104813, 7113821. Marking entry 7113821 as a duplicate of entry 7104813. |
7113821.cif |
| 180252 | 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 7/11/38. |
7113821.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 {}' |
7113821.cif |
| 115293 | 2014-06-02 | cif/ Adding structures of 7113821 via cif-deposit CGI script. |
7113821.cif |
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Users of the data should acknowledge the original authors of the
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