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Information card for entry 4120624
Preview
| Coordinates | 4120624.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C28 H30 N2 O3 |
|---|---|
| Calculated formula | C28 H30 N2 O3 |
| SMILES | O=C1N2[C@H]3[C@@]4(c5ccccc5N([C@@H]4[C@]4(C[C@]3(CC1)CC4)C(=O)OC)Cc1ccccc1)CC2 |
| Title of publication | Total Syntheses of (-)-Kopsifoline D and (-)-Deoxoapodine: Divergent Total Synthesis via Late-Stage Key Strategic Bond Formation. |
| Authors of publication | Lee, Kiyoun; Boger, Dale L. |
| Journal of publication | Journal of the American Chemical Society |
| Year of publication | 2014 |
| Journal volume | 136 |
| Journal issue | 8 |
| Pages of publication | 3312 |
| a | 8.306 ± 0.005 Å |
| b | 6.569 ± 0.004 Å |
| c | 21.01 ± 0.011 Å |
| α | 90° |
| β | 100.631 ± 0.006° |
| γ | 90° |
| Cell volume | 1126.7 ± 1.1 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 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 | 0.1212 |
| Residual factor for significantly intense reflections | 0.0675 |
| Weighted residual factors for significantly intense reflections | 0.1629 |
| Weighted residual factors for all reflections included in the refinement | 0.18 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.872 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301834 (current) | 2025-08-20 | Add cross-references to PubChem compounds in COD range 4/12/ Each referenced PubChem compound corresponds to the full crystal structure. |
4120624.cif |
| 178983 | 2016-03-22 | cif/4/12/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/12/06. |
4120624.cif |
| 106632 | 2014-03-15 | cif/ Adding structures of 4120624 via cif-deposit CGI script. |
4120624.cif |
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Users of the data should acknowledge the original authors of the
structural data.