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Information card for entry 4130245
Preview
| Coordinates | 4130245.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C21 H22 N2 O4 |
|---|---|
| Calculated formula | C21 H22 N2 O4 |
| SMILES | c12ccc(cc1[C@]13CCN4C(=O)C=C[C@@]54CC[C@]1([C@H]3C5)N2C(=O)OC)OC |
| Title of publication | Concise Total Synthesis of Lundurines A-C Enabled by Gold Catalysis and a Homodienyl Retro-Ene/Ene Isomerization. |
| Authors of publication | Kirillova, Mariia S.; Muratore, Michael E.; Dorel, Ruth; Echavarren, Antonio M. |
| Journal of publication | Journal of the American Chemical Society |
| Year of publication | 2016 |
| Journal volume | 138 |
| Journal issue | 11 |
| Pages of publication | 3671 - 3674 |
| a | 20.6494 ± 0.0003 Å |
| b | 12.6339 ± 0.0002 Å |
| c | 6.81766 ± 0.00011 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 1778.61 ± 0.05 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 18 |
| Hermann-Mauguin space group symbol | P 21 21 2 |
| Hall space group symbol | P 2 2ab |
| Residual factor for all reflections | 0.0385 |
| Residual factor for significantly intense reflections | 0.0316 |
| Weighted residual factors for significantly intense reflections | 0.0879 |
| Weighted residual factors for all reflections included in the refinement | 0.0912 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.044 |
| Diffraction radiation wavelength | 0.7107 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301835 (current) | 2025-08-20 | Add cross-references to PubChem compounds in COD range 4/13/ Each referenced PubChem compound corresponds to the full crystal structure. |
4130245.cif |
| 240747 | 2019-11-25 | cif/ Adding structures of 4130245 via cif-deposit CGI script. |
4130245.cif |
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Users of the data should acknowledge the original authors of the
structural data.