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Information card for entry 7115888
Preview
| Coordinates | 7115888.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Common name | spirocyclic pyrroline_3 |
|---|---|
| Formula | C28 H17 F7 N4 O6 |
| Calculated formula | C28 H17 F7 N4 O6 |
| SMILES | Fc1cc([C@@]2(N=C[C@]3(C2)C(=O)N(c2c3cccc2)C(=O)Nc2cc(cc(c2)C(F)(F)F)C(F)(F)F)C(=O)OC)c(N(=O)=O)cc1.Fc1cc([C@]2(N=C[C@@]3(C2)C(=O)N(c2c3cccc2)C(=O)Nc2cc(cc(c2)C(F)(F)F)C(F)(F)F)C(=O)OC)c(N(=O)=O)cc1 |
| 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 | 7.9955 ± 0.0004 Å |
| b | 10.0717 ± 0.0005 Å |
| c | 16.9314 ± 0.0009 Å |
| α | 76.919 ± 0.005° |
| β | 89.286 ± 0.004° |
| γ | 83.437 ± 0.004° |
| Cell volume | 1319.25 ± 0.12 Å3 |
| Cell temperature | 150 K |
| Ambient diffraction temperature | 150 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 | 0.0503 |
| Residual factor for significantly intense reflections | 0.0417 |
| Weighted residual factors for all reflections | 0.1138 |
| Weighted residual factors for significantly intense reflections | 0.1056 |
| Weighted residual factors for all reflections included in the refinement | 0.1135 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.9706 |
| Diffraction radiation wavelength | 1.5418 Å |
| Diffraction radiation type | CuKα |
| 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. |
7115888.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 {}' |
7115888.cif |
| 127990 | 2014-11-28 | cif/ Adding structures of 7115884, 7115885, 7115886, 7115887, 7115888, 7115889, 7115890, 7115891, 7115892, 7115893 via cif-deposit CGI script. |
7115888.cif |
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Users of the data should acknowledge the original authors of the
structural data.