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Information card for entry 4115704
Preview
| Coordinates | 4115704.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C21 H21 I N2 O2 |
|---|---|
| Calculated formula | C21 H21 I N2 O2 |
| Title of publication | Approaches to the Synthesis of (\±)-Strychnine via the Cobalt-Mediated [2 + 2 + 2] Cycloaddition: Rapid Assembly of a Classic Framework |
| Authors of publication | Michael J. Eichberg; Rosa L. Dorta; Douglas B. Grotjahn; Kai Lamottke; Martin Schmidt; K. Peter C. Vollhardt |
| Journal of publication | Journal of the American Chemical Society |
| Year of publication | 2001 |
| Journal volume | 123 |
| Pages of publication | 9324 - 9337 |
| a | 8.9297 ± 0.0002 Å |
| b | 9.9577 ± 0.0002 Å |
| c | 11.4947 ± 0.0003 Å |
| α | 66.744 ± 0.001° |
| β | 78.52 ± 0.002° |
| γ | 79.24 ± 0.002° |
| Cell volume | 913.61 ± 0.04 Å3 |
| Cell temperature | 140.2 K |
| Ambient diffraction temperature | 140.2 K |
| Number of distinct elements | 5 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0604 |
| Residual factor for significantly intense reflections | 0.0472 |
| Weighted residual factors for all reflections | 0.0535 |
| Weighted residual factors for significantly intense reflections | 0.0514 |
| Weighted residual factors for all reflections included in the refinement | 0.0514 |
| Goodness-of-fit parameter for all reflections included in the refinement | 2.014 |
| Diffraction radiation wavelength | 0.7107 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. |
4115704.cif |
| 176467 | 2016-02-16 | cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 4. |
4115704.cif |
| 120077 | 2014-07-12 | Adding DOIs to range 4/11 structures. | 4115704.cif |
| 69426 | 2012-12-14 | cif/ Adding structures of 4115704 via cif-deposit CGI script. |
4115704.cif |
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Users of the data should acknowledge the original authors of the
structural data.