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Information card for entry 1518067
Preview
| Coordinates | 1518067.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C15 H20 O3 |
|---|---|
| Calculated formula | C15 H20 O3 |
| SMILES | C1C(=O)C(=C2C(=O)[C@]3(OC3(C)C)CC[C@@H]([C@H]12)C)C |
| Title of publication | Synthesis of guaia-4(5)-en-11-ol, guaia-5(6)-en-11-ol, aciphyllene, 1-epi-melicodenones C and E, and other guaiane-type sesquiterpenoids via the diastereoselective epoxidation of guaiol. |
| Authors of publication | Huang, An-Cheng; Sumby, Christopher J.; Tiekink, Edward R. T.; Taylor, Dennis K. |
| Journal of publication | Journal of natural products |
| Year of publication | 2014 |
| Journal volume | 77 |
| Journal issue | 11 |
| Pages of publication | 2522 - 2536 |
| a | 14.368 ± 0.0006 Å |
| b | 5.5232 ± 0.0002 Å |
| c | 16.9484 ± 0.0007 Å |
| α | 90° |
| β | 104.156 ± 0.004° |
| γ | 90° |
| Cell volume | 1304.14 ± 0.09 Å3 |
| Cell temperature | 149 ± 2 K |
| Ambient diffraction temperature | 149 ± 2 K |
| Number of distinct elements | 3 |
| Space group number | 5 |
| Hermann-Mauguin space group symbol | C 1 2 1 |
| Hall space group symbol | C 2y |
| Residual factor for all reflections | 0.0441 |
| Residual factor for significantly intense reflections | 0.0402 |
| Weighted residual factors for significantly intense reflections | 0.0945 |
| Weighted residual factors for all reflections included in the refinement | 0.0974 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.034 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301776 (current) | 2025-08-18 | Add cross-references to PubChem compounds in COD range 1/51 Each referenced PubChem compound corresponds to the full crystal structure. |
1518067.cif |
| 176729 | 2016-02-18 | cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1. |
1518067.cif |
| 131361 | 2015-02-07 | cif/ Updating files of 1518063, 1518064, 1518065, 1518066, 1518067 Original log message: Adding full bibliography for 1518063--1518067.cif. |
1518067.cif |
| 125612 | 2014-10-21 | cif/ Adding structures of 1518067 via cif-deposit CGI script. |
1518067.cif |
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Users of the data should acknowledge the original authors of the
structural data.