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Information card for entry 1553289
Preview
| Coordinates | 1553289.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C15 H27 O2.5 |
|---|---|
| Calculated formula | C15 H27 O2.5 |
| SMILES | C1(C[C@@H]2CC[C@]3([C@H]2[C@@](CC[C@@H]3O)(C)O1)C)(C)C.O |
| Title of publication | Vetiverianines A, B, and C: Sesquiterpenoids from Vetiveria zizanioides Roots. |
| Authors of publication | Matsuo, Yukiko; Maeda, Saori; Ohba, Chika; Fukaya, Haruhiko; Mimaki, Yoshihiro |
| Journal of publication | Journal of natural products |
| Year of publication | 2016 |
| Journal volume | 79 |
| Journal issue | 9 |
| Pages of publication | 2175 - 2180 |
| a | 6.242 ± 0.0006 Å |
| b | 16.329 ± 0.0015 Å |
| c | 28.076 ± 0.003 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 2861.7 ± 0.5 Å3 |
| Cell temperature | 90 K |
| Ambient diffraction temperature | 90 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 | 0.0425 |
| Residual factor for significantly intense reflections | 0.0376 |
| Weighted residual factors for significantly intense reflections | 0.0825 |
| Weighted residual factors for all reflections included in the refinement | 0.0851 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.05 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301780 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 1/55 Each referenced PubChem compound corresponds to the full crystal structure. |
1553289.cif |
| 275856 | 2022-06-07 | cif/1: Fixing Z values and formulae |
1553289.cif |
| 234059 | 2019-11-23 | cif/ Adding structures of 1553289 via cif-deposit CGI script. |
1553289.cif |
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Users of the data should acknowledge the original authors of the
structural data.