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Information card for entry 1508358
Preview
| Coordinates | 1508358.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C24 H37 N O4 |
|---|---|
| Calculated formula | C24 H37 N O4 |
| SMILES | O(C(=O)[C@@H]([C@H](N([C@@H](c1ccc(OC)cc1)C)C)CCC=C)[C@@H](O)C=C)C(C)(C)C |
| Title of publication | Asymmetric Synthesis of the Tropane Alkaloid (+)-Pseudococaine via Ring-Closing Iodoamination. |
| Authors of publication | Brock, E. Anne; Davies, Stephen G.; Lee, James A.; Roberts, Paul M.; Thomson, James E. |
| Journal of publication | Organic letters |
| Year of publication | 2012 |
| Journal volume | 14 |
| Journal issue | 16 |
| Pages of publication | 4278 - 4281 |
| a | 5.6229 ± 0.0003 Å |
| b | 8.7918 ± 0.0004 Å |
| c | 12.5901 ± 0.0006 Å |
| α | 81.487 ± 0.004° |
| β | 82.616 ± 0.004° |
| γ | 76.535 ± 0.004° |
| Cell volume | 595.75 ± 0.05 Å3 |
| Cell temperature | 150 K |
| Ambient diffraction temperature | 150 K |
| Number of distinct elements | 4 |
| Space group number | 1 |
| Hermann-Mauguin space group symbol | P 1 |
| Hall space group symbol | P 1 |
| Residual factor for all reflections | 0.0632 |
| Residual factor for significantly intense reflections | 0.0593 |
| Weighted residual factors for all reflections | 0.1643 |
| Weighted residual factors for significantly intense reflections | 0.1554 |
| Weighted residual factors for all reflections included in the refinement | 0.1643 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.9171 |
| Diffraction radiation wavelength | 1.54184 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301775 (current) | 2025-08-18 | Add cross-references to PubChem compounds in COD range 1/50 Each referenced PubChem compound corresponds to the full crystal structure. |
1508358.cif |
| 176435 | 2016-02-14 | cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries from ranges 1, 2. |
1508358.cif |
| 91932 | 2013-12-28 | cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs. |
1508358.cif |
| 66339 | 2012-09-09 | cif/ Adding structures of 1508358, 1508359, 1508360, 1508361, 1508362 via cif-deposit CGI script. |
1508358.cif |
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Users of the data should acknowledge the original authors of the
structural data.