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Information card for entry 1547687
Preview
| Coordinates | 1547687.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Common name | Cupacinoxepin |
|---|---|
| Formula | C30 H50 O3 |
| Calculated formula | C30 H50 O3 |
| SMILES | C1CC(=O)OC([C@H]2[C@]1([C@@H]1[C@](CC2)(C)O[C@]2([C@H](CC1)[C@@]1([C@@H](CC2)C(CCC1)(C)C)C)C)C)(C)C |
| 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 | 18.4576 ± 0.0002 Å |
| b | 18.4576 Å |
| c | 7.4585 ± 0.0001 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 2540.98 ± 0.04 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 3 |
| Space group number | 77 |
| Hermann-Mauguin space group symbol | P 42 |
| Hall space group symbol | P 4c |
| Residual factor for all reflections | 0.0992 |
| Residual factor for significantly intense reflections | 0.0571 |
| Weighted residual factors for significantly intense reflections | 0.0986 |
| Weighted residual factors for all reflections included in the refinement | 0.1122 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.025 |
| Diffraction radiation wavelength | 1.54178 Å |
| Diffraction radiation type | CuKα |
| 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. |
1547687.cif |
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Users of the data should acknowledge the original authors of the
structural data.