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Information card for entry 4029502
Preview
| Coordinates | 4029502.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C13 H16 N2 O |
|---|---|
| Calculated formula | C13 H16 N2 O |
| SMILES | O=C1N(C=C(N1)c1ccccc1)C(C)(C)C |
| Title of publication | Cu(I)-Catalyzed C‒H α-Amination of Aryl Ketones: Direct Synthesis of Imidazolinones |
| Authors of publication | Zhao, Baoguo; Du, Haifeng; Shi, Yian |
| Journal of publication | Journal of organic chemistry |
| Year of publication | 2009 |
| Journal volume | 74 |
| Journal issue | 11 |
| Pages of publication | 4411 - 4413 |
| a | 10.3603 ± 0.0005 Å |
| b | 19.5772 ± 0.0009 Å |
| c | 18.0785 ± 0.0008 Å |
| α | 90° |
| β | 91.33 ± 0.003° |
| γ | 90° |
| Cell volume | 3665.8 ± 0.3 Å3 |
| Cell temperature | 120 ± 2 K |
| Ambient diffraction temperature | 120 ± 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 | 0.1378 |
| Residual factor for significantly intense reflections | 0.0586 |
| Weighted residual factors for significantly intense reflections | 0.1255 |
| Weighted residual factors for all reflections included in the refinement | 0.1554 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Duplicate of | 4024564 |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 210091 (current) | 2018-08-23 | cif/4/02/ Updating bibliography in entries 4024563-4024564, 4029502. Marking entry 4029502 as a duplicate of entry 4024564. |
4029502.cif |
| 178474 | 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 4/02/95. |
4029502.cif |
| 169888 | 2015-10-30 | cif/4 Fixing Z values and formulae |
4029502.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 {}' |
4029502.cif |
| 114794 | 2014-05-29 | cif/ Adding structures of 4029502 via cif-deposit CGI script. |
4029502.cif |
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Users of the data should acknowledge the original authors of the
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