Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 7116120
Preview
| Coordinates | 7116120.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C32 H27 N3 O5 S |
|---|---|
| Calculated formula | C32 H27 N3 O5 S |
| SMILES | S(=O)(=O)(n1cc(C(=N\c2ccccc2)\C(=N(=O)c2ccccc2)C(=O)OCC)c2c1cccc2)c1ccc(C)cc1 |
| Title of publication | Gold-catalyzed 1,2-iminonitronation of electron-deficient alkynes with nitrosoarenes to afford alpha-imidoyl nitrones |
| Authors of publication | RahulKumar Rajmani Singh; Rai-Shung Liu |
| Journal of publication | Chem.Commun. |
| Year of publication | 2014 |
| Journal volume | 50 |
| Pages of publication | 15864 |
| a | 10.1408 ± 0.0017 Å |
| b | 10.8111 ± 0.0018 Å |
| c | 13.136 ± 0.002 Å |
| α | 103.814 ± 0.004° |
| β | 92.891 ± 0.004° |
| γ | 95.161 ± 0.004° |
| Cell volume | 1389 ± 0.4 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0776 |
| Residual factor for significantly intense reflections | 0.0574 |
| Weighted residual factors for significantly intense reflections | 0.1466 |
| Weighted residual factors for all reflections included in the refinement | 0.1619 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.042 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 180275 (current) | 2016-03-26 | cif/7/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/11/61. |
7116120.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 {}' |
7116120.cif |
| 129079 | 2014-12-26 | cif/ Adding structures of 7116120, 7116121 via cif-deposit CGI script. |
7116120.cif |
All data in the COD and the database itself are dedicated to the
public domain and licensed under the
CC0
License
.
Users of the data should acknowledge the original authors of the
structural data.