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Information card for entry 4113127
Preview
| Coordinates | 4113127.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C31 H38 Br2 N2 O4 |
|---|---|
| Calculated formula | C31 H38 Br2 N2 O4 |
| SMILES | Brc1cc2N(C(=O)[C@@](c2cc1OC)(C)C[C@@H]1CC(C[C@H]1C[C@@]1(C(=O)N(c2cc(Br)c(OC)cc12)C)C)(C)C)C.Brc1cc2N(C(=O)[C@](c2cc1OC)(C)C[C@H]1CC(C[C@@H]1C[C@]1(C(=O)N(c2cc(Br)c(OC)cc12)C)C)(C)C)C |
| 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 | 11.0019 ± 0.0019 Å |
| b | 22.129 ± 0.004 Å |
| c | 12.341 ± 0.002 Å |
| α | 90° |
| β | 91.705 ± 0.003° |
| γ | 90° |
| Cell volume | 3003.2 ± 0.9 Å3 |
| Cell temperature | 163 ± 2 K |
| Ambient diffraction temperature | 163 ± 2 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 | 0.0836 |
| Residual factor for significantly intense reflections | 0.0479 |
| Weighted residual factors for significantly intense reflections | 0.111 |
| Weighted residual factors for all reflections included in the refinement | 0.1253 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.027 |
| 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. |
4113127.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. |
4113127.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 {}' |
4113127.cif |
| 120077 | 2014-07-12 | Adding DOIs to range 4/11 structures. | 4113127.cif |
| 65548 | 2012-09-05 | cif/ Adding structures of 4113127 via cif-deposit CGI script. |
4113127.cif |
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Users of the data should acknowledge the original authors of the
structural data.