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Information card for entry 7115884
Preview
| Coordinates | 7115884.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Common name | pyrroloindoline_1 |
|---|---|
| Formula | C25 H26 F N3 O8 |
| Calculated formula | C25 H26 F N3 O8 |
| SMILES | Fc1cc([C@]2(N[C@@H]3N(C(=O)OCC)c4c([C@@]3(C2)C(=O)OC(C)C)cccc4)C(=O)OC)c(N(=O)=O)cc1.Fc1cc([C@@]2(N[C@H]3N(C(=O)OCC)c4c([C@]3(C2)C(=O)OC(C)C)cccc4)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 | 13.9144 ± 0.0001 Å |
| b | 7.4231 ± 0.0001 Å |
| c | 23.8094 ± 0.0001 Å |
| α | 90° |
| β | 97.5321 ± 0.0005° |
| γ | 90° |
| Cell volume | 2438.01 ± 0.04 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/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for all reflections | 0.0377 |
| Residual factor for significantly intense reflections | 0.0376 |
| Weighted residual factors for all reflections | 0.0964 |
| Weighted residual factors for significantly intense reflections | 0.0964 |
| Weighted residual factors for all reflections included in the refinement | 0.0964 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.0422 |
| Diffraction radiation wavelength | 1.5418 Å |
| Diffraction radiation type | CuKα |
| 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. |
7115884.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 {}' |
7115884.cif |
| 127990 | 2014-11-28 | cif/ Adding structures of 7115884, 7115885, 7115886, 7115887, 7115888, 7115889, 7115890, 7115891, 7115892, 7115893 via cif-deposit CGI script. |
7115884.cif |
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Users of the data should acknowledge the original authors of the
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