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Information card for entry 7110602
Preview
| Coordinates | 7110602.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C25 H33 N O2 |
|---|---|
| Calculated formula | C25 H33 N O2 |
| SMILES | O1CCCCCCCCCCCCN(c2ccccc12)C(=O)c1ccccc1 |
| Title of publication | A new route to medium and large heterocyclic compounds |
| Authors of publication | Ventrice, Tina; Campi, Eva M.; Roy Jackson, W.; Patti, Antonio F. |
| Journal of publication | Chemical Communications |
| Year of publication | 1999 |
| Journal issue | 16 |
| Pages of publication | 1463 |
| a | 9.3905 ± 0.0001 Å |
| b | 23.1162 ± 0.0005 Å |
| c | 10.0908 ± 0.0002 Å |
| α | 90° |
| β | 99.648 ± 0.001° |
| γ | 90° |
| Cell volume | 2159.46 ± 0.07 Å3 |
| Cell temperature | 123 ± 2 K |
| Ambient diffraction temperature | 123 ± 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 | 0.0663 |
| Residual factor for significantly intense reflections | 0.0368 |
| Weighted residual factors for all reflections | 0.0421 |
| Weighted residual factors for all reflections included in the refinement | 0.0388 |
| Goodness-of-fit parameter for all reflections | 1.792 |
| Goodness-of-fit parameter for all reflections included in the refinement | 2.021 |
| Diffraction radiation wavelength | 0.7107 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 176453 (current) | 2016-02-16 | cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 7. |
7110602.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 {}' |
7110602.cif |
| 95487 | 2014-01-28 | cif/ Adding structures of 7110602, 7110603, 7110604 via cif-deposit CGI script. |
7110602.cif |
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Users of the data should acknowledge the original authors of the
structural data.