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Information card for entry 1504538
Preview
| Coordinates | 1504538.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C22 H28 N4 |
|---|---|
| Calculated formula | C22 H28 N4 |
| SMILES | N1(C[C@H](N(C\1=N/C#N)C(C)(C)C)c1cc2c(cccc2)cc1)C(C)(C)C |
| Title of publication | Cu(I)-catalyzed cycloguanidination of olefins. |
| Authors of publication | Zhao, Baoguo; Du, Haifeng; Shi, Yian |
| Journal of publication | Organic letters |
| Year of publication | 2008 |
| Journal volume | 10 |
| Journal issue | 6 |
| Pages of publication | 1087 - 1090 |
| a | 8.854 ± 0.0002 Å |
| b | 10.1088 ± 0.0003 Å |
| c | 11.9207 ± 0.0003 Å |
| α | 105.763 ± 0.002° |
| β | 90.439 ± 0.002° |
| γ | 95.36 ± 0.002° |
| Cell volume | 1021.72 ± 0.05 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 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 | 0.1671 |
| Residual factor for significantly intense reflections | 0.0542 |
| Weighted residual factors for significantly intense reflections | 0.0887 |
| Weighted residual factors for all reflections included in the refinement | 0.1195 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.933 |
| 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. |
1504538.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 {}' |
1504538.cif |
| 120071 | 2014-07-11 | Adding DOIs to range 1 structures. | 1504538.cif |
| 42152 | 2012-03-13 | ../uploads/cif-deposit/cod/cif Adding structures of 1504538 via cif-deposit CGI script. |
1504538.cif |
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Users of the data should acknowledge the original authors of the
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