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Information card for entry 1547686
Preview
| Coordinates | 1547686.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C37 H55 Br O3 |
|---|---|
| Calculated formula | C37 H55 Br O3 |
| SMILES | C1C[C@@H](C([C@H]2[C@]1([C@@]1([C@@H](CC2)C)CC[C@H]2[C@](CC[C@@H]3[C@@]2(CCCC3(C)C)C)(C)O1)C)(C)C)OC(=O)c1ccc(cc1)Br |
| Title of publication | Bioinspired Synthesis of Pentacyclic Onocerane Triterpenoids |
| Authors of publication | Bartels, Florian; Hong, Young J.; Ueda, Daijiro; Weber, Manuela; Sato, Tsutomu; Tantillo, Dean J.; Christmann, Mathias |
| Journal of publication | Chem. Sci. |
| Year of publication | 2017 |
| a | 16.9259 ± 0.0007 Å |
| b | 8.7979 ± 0.0003 Å |
| c | 23.0465 ± 0.0009 Å |
| α | 90° |
| β | 107.552 ± 0.001° |
| γ | 90° |
| Cell volume | 3272.1 ± 0.2 Å3 |
| Cell temperature | 101 ± 2 K |
| Ambient diffraction temperature | 101 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 4 |
| Hermann-Mauguin space group symbol | P 1 21 1 |
| Hall space group symbol | P 2yb |
| Residual factor for all reflections | 0.1 |
| Residual factor for significantly intense reflections | 0.0534 |
| Weighted residual factors for significantly intense reflections | 0.0733 |
| Weighted residual factors for all reflections included in the refinement | 0.0835 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.008 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 202042 (current) | 2017-10-17 | cif/ Adding structures of 1547684, 1547685, 1547686, 1547687 via cif-deposit CGI script. |
1547686.cif |
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Users of the data should acknowledge the original authors of the
structural data.