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Information card for entry 4131129
Preview
| Coordinates | 4131129.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C13 H19 N3 O2 |
|---|---|
| Calculated formula | C13 H19 N3 O2 |
| SMILES | O=C(OC(C)(C)C)/N=C(/N(c1ccccc1)C)N |
| Title of publication | 11-Step Total Synthesis of Araiosamines. |
| Authors of publication | Tian, Maoqun; Yan, Ming; Baran, Phil S. |
| Journal of publication | Journal of the American Chemical Society |
| Year of publication | 2016 |
| Journal volume | 138 |
| Journal issue | 43 |
| Pages of publication | 14234 - 14237 |
| a | 7.1915 ± 0.0006 Å |
| b | 9.9207 ± 0.0008 Å |
| c | 10.5906 ± 0.0008 Å |
| α | 70.333 ± 0.002° |
| β | 77.849 ± 0.003° |
| γ | 73.65 ± 0.003° |
| Cell volume | 677.11 ± 0.09 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 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 | 0.0458 |
| Residual factor for significantly intense reflections | 0.0403 |
| Weighted residual factors for significantly intense reflections | 0.1044 |
| Weighted residual factors for all reflections included in the refinement | 0.111 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.046 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 0.71073 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. |
4131129.cif |
| 241417 | 2019-11-25 | cif/ Adding structures of 4131129 via cif-deposit CGI script. |
4131129.cif |
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Users of the data should acknowledge the original authors of the
structural data.