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Information card for entry 4028126
Preview
| Coordinates | 4028126.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C20 H18 Cl N O3 |
|---|---|
| Calculated formula | C20 H18 Cl N O3 |
| SMILES | Clc1c(N2C(=O)C(=C(\O)C)/C=CC2c2ccc(OC)cc2)cccc1 |
| Title of publication | Hydrogen Bond-Assisted 6π-Azaelectrocyclization of Penta-2,4-dienamides: Synthesis of Dihydropyridin-2(3H)-ones |
| Authors of publication | Xu Liu; Ning Zhang; Jiming Yang; Yongjiu Liang; Rui Zhang; Dewen Dong |
| Journal of publication | Journal of Organic Chemistry |
| Year of publication | 2013 |
| Journal volume | 78 |
| Pages of publication | 3323 - 3328 |
| a | 12.269 ± 0.004 Å |
| b | 12.814 ± 0.004 Å |
| c | 11.38 ± 0.003 Å |
| α | 90° |
| β | 98.462 ± 0.005° |
| γ | 90° |
| Cell volume | 1769.6 ± 0.9 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 5 |
| 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 | 0.2018 |
| Residual factor for significantly intense reflections | 0.0909 |
| Weighted residual factors for significantly intense reflections | 0.2448 |
| Weighted residual factors for all reflections included in the refinement | 0.3123 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 178460 (current) | 2016-03-21 | cif/4/02/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/02/81. |
4028126.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 {}' |
4028126.cif |
| 94177 | 2014-01-21 | cif/ Adding structures of 4028126 via cif-deposit CGI script. |
4028126.cif |
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Users of the data should acknowledge the original authors of the
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