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Information card for entry 4508664
Preview
| Coordinates | 4508664.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Chemical name | Compound_10 |
|---|---|
| Formula | C21 H22 N4 O2 |
| Calculated formula | C21 H22 N4 O2 |
| SMILES | c1nc(c(C(=O)Nc2ccc(C)cc2)[nH]1)C(=O)N(C)[C@H](C)c1ccccc1 |
| Title of publication | The Influence by Substituents on the Intermolecular Hydrogen-Bonding Interactions in Imidazole-4,5-dicarboxylic Acid Derivatives |
| Authors of publication | Baures, Paul W.; Caldwell, Adam W.; Cashman, Chris R.; Masse, Marie T.; Van Arnam, Ethan B.; Conry, Rebecca R. |
| Journal of publication | Crystal Growth & Design |
| Year of publication | 2006 |
| Journal volume | 6 |
| Journal issue | 9 |
| Pages of publication | 2047 |
| a | 6.3407 ± 0.0007 Å |
| b | 25.017 ± 0.003 Å |
| c | 12.4354 ± 0.0013 Å |
| α | 90° |
| β | 102.64 ± 0.002° |
| γ | 90° |
| Cell volume | 1924.8 ± 0.4 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 4 |
| Hermann-Mauguin space group symbol | P 1 21 1 |
| Hall space group symbol | P 2yb |
| Residual factor for all reflections | 0.0912 |
| Residual factor for significantly intense reflections | 0.0582 |
| Weighted residual factors for significantly intense reflections | 0.1292 |
| Weighted residual factors for all reflections included in the refinement | 0.142 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.905 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 179622 (current) | 2016-03-24 | cif/4/50/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/50/86. |
4508664.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 {}' |
4508664.cif |
| 96838 | 2014-01-29 | cif/ Adding structures of 4508664 via cif-deposit CGI script. |
4508664.cif |
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