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Information card for entry 4127617
Preview
| Coordinates | 4127617.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Common name | YJT_boariol_422 |
|---|---|
| Formula | C15 H26 O3 |
| Calculated formula | C15 H26 O3 |
| SMILES | [C@@H]1(CC[C@@]2(C)CC[C@@H]3C[C@@]2([C@]1(C)O)OC3(C)C)O |
| Title of publication | Allylative Approaches to the Synthesis of Complex Guaianolide Sesquiterpenes from Apiaceae and Asteraceae. |
| Authors of publication | Hu, Xirui; Musacchio, Andrew J.; Shen, Xingyu; Tao, Yujia; Maimone, Thomas J. |
| Journal of publication | Journal of the American Chemical Society |
| Year of publication | 2019 |
| Journal volume | 141 |
| Journal issue | 37 |
| Pages of publication | 14904 - 14915 |
| a | 6.067 ± 0.0003 Å |
| b | 13.3231 ± 0.0007 Å |
| c | 51.133 ± 0.003 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 4133.1 ± 0.4 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 3 |
| Space group number | 19 |
| Hermann-Mauguin space group symbol | P 21 21 21 |
| Hall space group symbol | P 2ac 2ab |
| Residual factor for all reflections | 0.1198 |
| Residual factor for significantly intense reflections | 0.1102 |
| Weighted residual factors for significantly intense reflections | 0.2872 |
| Weighted residual factors for all reflections included in the refinement | 0.2935 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.069 |
| Diffraction radiation wavelength | 1.54178 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301834 (current) | 2025-08-20 | Add cross-references to PubChem compounds in COD range 4/12/ Each referenced PubChem compound corresponds to the full crystal structure. |
4127617.cif |
| 220823 | 2019-11-02 | cif/ Adding structures of 4127617 via cif-deposit CGI script. |
4127617.cif |
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Users of the data should acknowledge the original authors of the
structural data.