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Information card for entry 1507098
Preview
| Coordinates | 1507098.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C22 H22 N4 O3 |
|---|---|
| Calculated formula | C22 H22 N4 O3 |
| SMILES | C1(=O)N(C(=O)c2c(N1)nc1c(cccn1)c2)c1c(cccc1C)C.O1CCCC1 |
| Title of publication | With regard to the hydrogen bonding in complexes of pyridylureas, less is more. a role for shape complementarity and CH...O interactions? |
| Authors of publication | Quinn, Jordan R.; Zimmerman, Steven C. |
| Journal of publication | Organic letters |
| Year of publication | 2004 |
| Journal volume | 6 |
| Journal issue | 10 |
| Pages of publication | 1649 - 1652 |
| a | 11.785 ± 0.004 Å |
| b | 12.738 ± 0.004 Å |
| c | 14.103 ± 0.004 Å |
| α | 90° |
| β | 110.099 ± 0.004° |
| γ | 90° |
| Cell volume | 1988.2 ± 1.1 Å3 |
| Cell temperature | 193 ± 2 K |
| Ambient diffraction temperature | 193 ± 2 K |
| Number of distinct elements | 4 |
| 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 | 0.0779 |
| Residual factor for significantly intense reflections | 0.0498 |
| Weighted residual factors for significantly intense reflections | 0.1254 |
| Weighted residual factors for all reflections included in the refinement | 0.1408 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.047 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 176432 (current) | 2016-02-14 | cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries. |
1507098.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 {}' |
1507098.cif |
| 120071 | 2014-07-11 | Adding DOIs to range 1 structures. | 1507098.cif |
| 51675 | 2012-04-07 | ../uploads/cif-deposit/cod/cif Adding structures of 1507098, 1507099 via cif-deposit CGI script. |
1507098.cif |
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Users of the data should acknowledge the original authors of the
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