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Information card for entry 1503104
Preview
| Coordinates | 1503104.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C19 H20 O4 |
|---|---|
| Calculated formula | C19 H20 O4 |
| SMILES | C1(=O)[C@H]2[C@@H](C(=O)O1)[C@H](C=C[C@H]2CCC(=O)CC)c1ccccc1 |
| Title of publication | Highly selective nickel-catalyzed three-component coupling of alkynes with enones and alkenyl boronic acids: a novel route to substituted 1,3-dienes |
| Authors of publication | Yang, Chun-Ming; Jeganmohan, Masilamani; Parthasarathy, Kanniyappan; Cheng, Chien-Hong |
| Journal of publication | Organic Letters |
| Year of publication | 2010 |
| Journal volume | 12 |
| Journal issue | 16 |
| Pages of publication | 3610 - 3613 |
| a | 5.3565 ± 0.0001 Å |
| b | 7.6392 ± 0.0002 Å |
| c | 10.099 ± 0.0002 Å |
| α | 76.068 ± 0.001° |
| β | 85.27 ± 0.001° |
| γ | 86.338 ± 0.001° |
| Cell volume | 399.308 ± 0.015 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 2 K |
| Number of distinct elements | 3 |
| Space group number | 1 |
| Hermann-Mauguin space group symbol | P 1 |
| Hall space group symbol | P 1 |
| Residual factor for all reflections | 0.0322 |
| Residual factor for significantly intense reflections | 0.0295 |
| Weighted residual factors for significantly intense reflections | 0.074 |
| Weighted residual factors for all reflections included in the refinement | 0.0757 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.06 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 218634 (current) | 2019-09-20 | cif/1/ Updated bibliographic information in entries 1503103-1503104, 1503448, 1513314, 1516315. |
1503104.cif |
| 176729 | 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. |
1503104.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 {}' |
1503104.cif |
| 91932 | 2013-12-28 | cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs. |
1503104.cif |
| 37016 | 2012-03-01 | ../uploads/cif-deposit/cod/cif Adding structures of 1503104 via cif-deposit CGI script. |
1503104.cif |
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Users of the data should acknowledge the original authors of the
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