Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 7115887
Preview
| Coordinates | 7115887.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Common name | spirocyclic pyrroline_2 |
|---|---|
| Formula | C28 H17 F7 N4 O6 |
| Calculated formula | C28 H17 F7 N4 O6 |
| SMILES | Fc1cc(c(N(=O)=O)cc1)[C@]1(N=C[C@@]2(C1)c1ccccc1N(C2=O)C(=O)Nc1cc(cc(c1)C(F)(F)F)C(F)(F)F)C(=O)OC.Fc1cc(c(N(=O)=O)cc1)[C@@]1(N=C[C@]2(C1)c1ccccc1N(C2=O)C(=O)Nc1cc(cc(c1)C(F)(F)F)C(F)(F)F)C(=O)OC |
| Title of publication | A cation-directed two-component cascade approach to enantioenriched pyrroloindolines |
| Authors of publication | Jamie R. Wolstenhulme; Alex Cavell; Matija Gredicak; Russell W. Driver; Martin D. Smith |
| Journal of publication | Chem.Commun. |
| Year of publication | 2014 |
| Journal volume | 50 |
| Pages of publication | 13585 |
| a | 15.47 ± 0.002 Å |
| b | 9.988 ± 0.001 Å |
| c | 18.047 ± 0.003 Å |
| α | 90° |
| β | 108.19 ± 0.006° |
| γ | 90° |
| Cell volume | 2649.2 ± 0.6 Å3 |
| Cell temperature | 150 K |
| Ambient diffraction temperature | 150 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 | 0.0591 |
| Residual factor for significantly intense reflections | 0.048 |
| Weighted residual factors for all reflections | 0.1217 |
| Weighted residual factors for significantly intense reflections | 0.1117 |
| Weighted residual factors for all reflections included in the refinement | 0.1217 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.9091 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 180272 (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 7/11/58. |
7115887.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 {}' |
7115887.cif |
| 127990 | 2014-11-28 | cif/ Adding structures of 7115884, 7115885, 7115886, 7115887, 7115888, 7115889, 7115890, 7115891, 7115892, 7115893 via cif-deposit CGI script. |
7115887.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.