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Information card for entry 1514215
Preview
| Coordinates | 1514215.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C26 H21 N O2 S |
|---|---|
| Calculated formula | C26 H21 N O2 S |
| SMILES | S(=O)(=O)(c1ccc(cc1)C)N1Cc2c(cccc2)c2c1cc(cc2)c1ccccc1 |
| Title of publication | De novo synthesis of multisubstituted aryl amines using alkene cross metathesis. |
| Authors of publication | Tatton, Matthew R; Simpson, Iain; Donohoe, Timothy J |
| Journal of publication | Organic letters |
| Year of publication | 2014 |
| Journal volume | 16 |
| Journal issue | 7 |
| Pages of publication | 1920 - 1923 |
| a | 13.4387 ± 0.001 Å |
| b | 11.3409 ± 0.0008 Å |
| c | 13.8597 ± 0.001 Å |
| α | 90° |
| β | 97.954 ± 0.0007° |
| γ | 90° |
| Cell volume | 2092 ± 0.3 Å3 |
| Cell temperature | 300 K |
| Ambient diffraction temperature | 300 K |
| Number of distinct elements | 5 |
| 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 | 0.09 |
| Residual factor for significantly intense reflections | 0.0542 |
| Weighted residual factors for all reflections | 0.1578 |
| Weighted residual factors for significantly intense reflections | 0.1231 |
| Weighted residual factors for all reflections included in the refinement | 0.1574 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.977 |
| Diffraction radiation wavelength | 0.7107 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301776 (current) | 2025-08-18 | Add cross-references to PubChem compounds in COD range 1/51 Each referenced PubChem compound corresponds to the full crystal structure. |
1514215.cif |
| 176435 | 2016-02-14 | cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries from ranges 1, 2. |
1514215.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 {}' |
1514215.cif |
| 110602 | 2014-04-19 | cif/ Updating files of 1514215 Original log message: Adding full bibliography for ./tmp-cod-update-bibliographies-8800/cifs/1514215.cif. |
1514215.cif |
| 108716 | 2014-04-02 | cif/ Adding structures of 1514215, 1514216 via cif-deposit CGI script. |
1514215.cif |
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Users of the data should acknowledge the original authors of the
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