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Information card for entry 4113126
Preview
| Coordinates | 4113126.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C18 H19 I N2 |
|---|---|
| Calculated formula | C18 H19 I N2 |
| SMILES | Ic1cccc2[C@]3([C@@H](Nc12)N(CC3)C)Cc1ccccc1 |
| Title of publication | Asymmetric Synthesis of Pyrrolidinoindolines. Application for the Practical Total Synthesis of (-)-Phenserine |
| Authors of publication | Audris Huang; Jeremy J. Kodanko; Larry E. Overman |
| Journal of publication | Journal of the American Chemical Society |
| Year of publication | 2004 |
| Journal volume | 126 |
| Pages of publication | 14043 - 14053 |
| a | 9.5099 ± 0.0004 Å |
| b | 9.5868 ± 0.0004 Å |
| c | 9.5449 ± 0.0004 Å |
| α | 90° |
| β | 114.459 ± 0.001° |
| γ | 90° |
| Cell volume | 792.11 ± 0.06 Å3 |
| Cell temperature | 173 ± 2 K |
| Ambient diffraction temperature | 173 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 4 |
| Hermann-Mauguin space group symbol | P 1 21 1 |
| Hall space group symbol | P 2yb |
| Residual factor for all reflections | 0.0154 |
| Residual factor for significantly intense reflections | 0.0151 |
| Weighted residual factors for significantly intense reflections | 0.0384 |
| Weighted residual factors for all reflections included in the refinement | 0.0386 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.034 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301833 (current) | 2025-08-20 | Add cross-references to PubChem compounds in COD range 4/11/ Each referenced PubChem compound corresponds to the full crystal structure. |
4113126.cif |
| 178902 | 2016-03-22 | cif/4/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/11/31. |
4113126.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 {}' |
4113126.cif |
| 120077 | 2014-07-12 | Adding DOIs to range 4/11 structures. | 4113126.cif |
| 65547 | 2012-09-05 | cif/ Adding structures of 4113126 via cif-deposit CGI script. |
4113126.cif |
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Users of the data should acknowledge the original authors of the
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