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Information card for entry 1540584
Preview
| Coordinates | 1540584.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C21 H29 N O7 |
|---|---|
| Calculated formula | C21 H29 N O7 |
| SMILES | O(C(=O)N1C(C(=O)OC(C)(C)C)=CC2=COC(=CCC12)C(=O)OCC)C(C)(C)C |
| Title of publication | Towards the Synthesis of Dihydrooxepino[4,3-b]pyrrole-Containing Natural Products via Cope Rearrangement of Vinyl Pyrrole Epoxides. |
| Authors of publication | Cameron, Alex; Fisher, Brendan; Fisk, Nicholas; Hummel, Jessica; White, Jonathan M.; Krenske, Elizabeth H.; Rizzacasa, Mark A. |
| Journal of publication | Organic letters |
| Year of publication | 2015 |
| Journal volume | 17 |
| Journal issue | 24 |
| Pages of publication | 5998 - 6001 |
| a | 6.1386 ± 0.0002 Å |
| b | 8.845 ± 0.0003 Å |
| c | 20.0476 ± 0.0007 Å |
| α | 100.943 ± 0.003° |
| β | 95.193 ± 0.003° |
| γ | 92.11 ± 0.003° |
| Cell volume | 1062.7 ± 0.06 Å3 |
| Cell temperature | 130 ± 0.1 K |
| Ambient diffraction temperature | 130 ± 0.1 K |
| Number of distinct elements | 4 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0408 |
| Residual factor for significantly intense reflections | 0.0366 |
| Weighted residual factors for significantly intense reflections | 0.0952 |
| Weighted residual factors for all reflections included in the refinement | 0.0993 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.051 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 1.54184 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301779 (current) | 2025-08-18 | Add cross-references to PubChem compounds in COD range 1/54 Each referenced PubChem compound corresponds to the full crystal structure. |
1540584.cif |
| 173605 | 2016-01-06 | cif/ Updating files of 1540584 Original log message: Adding full bibliography for 1540584.cif. |
1540584.cif |
| 170658 | 2015-12-03 | cif/ Adding structures of 1540584 via cif-deposit CGI script. |
1540584.cif |
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Users of the data should acknowledge the original authors of the
structural data.