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Information card for entry 4115267
Preview
| Coordinates | 4115267.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C33 H43 N O7 S |
|---|---|
| Calculated formula | C33 H43 N O7 S |
| SMILES | N(c1c([C@@]2([C@@H](Sc3ccc(C)cc3)OC(=O)C2)CCC(=O)CCC)cccc1)(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C |
| Title of publication | Total Synthesis of (+)-Aspidospermidine: A New Strategy for the Enantiospecific Synthesis of Aspidosperma Alkaloids |
| Authors of publication | Joseph P. Marino; Maria B. Rubio; Ganfeng Cao; Alfonso de Dios |
| Journal of publication | Journal of the American Chemical Society |
| Year of publication | 2002 |
| Journal volume | 124 |
| Pages of publication | 13398 - 13399 |
| a | 10.13 ± 0.002 Å |
| b | 15.444 ± 0.003 Å |
| c | 11.761 ± 0.003 Å |
| α | 90° |
| β | 114.03 ± 0.004° |
| γ | 90° |
| Cell volume | 1680.5 ± 0.6 Å3 |
| Cell temperature | 158 ± 2 K |
| Ambient diffraction temperature | 158 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 4 |
| Hermann-Mauguin space group symbol | P 1 21 1 |
| Hall space group symbol | P 2yb |
| Residual factor for all reflections | 0.0821 |
| Residual factor for significantly intense reflections | 0.0704 |
| Weighted residual factors for significantly intense reflections | 0.1819 |
| Weighted residual factors for all reflections included in the refinement | 0.1908 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.103 |
| 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. |
4115267.cif |
| 178923 | 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 4/11/52. |
4115267.cif |
| 120077 | 2014-07-12 | Adding DOIs to range 4/11 structures. | 4115267.cif |
| 68720 | 2012-11-20 | cif/ Adding structures of 4115267 via cif-deposit CGI script. |
4115267.cif |
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Users of the data should acknowledge the original authors of the
structural data.