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Information card for entry 1547840
Preview
| Coordinates | 1547840.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C16 H22 O4 |
|---|---|
| Calculated formula | C16 H22 O4 |
| SMILES | O[C@]12C[C@@H]3[C@](CC[C@@H]3C)(C(=CC1=O)C)C[C@@H]2C(=O)OC |
| Title of publication | Aquilanols A and B, Macrocyclic Humulene-Type Sesquiterpenoids from the Agarwood of Aquilaria malaccensis. |
| Authors of publication | Ma, Chi Thanh; Eom, Taeyong; Cho, Eunji; Wu, Bo; Kim, Tae Ryong; Oh, Ki Bong; Han, Sang Beom; Kwon, Sung Won; Park, Jeong Hill |
| Journal of publication | Journal of natural products |
| Year of publication | 2017 |
| Journal volume | 80 |
| Journal issue | 11 |
| Pages of publication | 3043 - 3048 |
| a | 12.01771 ± 0.00012 Å |
| b | 6.66052 ± 0.00007 Å |
| c | 18.21093 ± 0.00019 Å |
| α | 90° |
| β | 98.0021 ± 0.0009° |
| γ | 90° |
| Cell volume | 1443.49 ± 0.03 Å3 |
| Cell temperature | 100 ± 0.4 K |
| Ambient diffraction temperature | 100 ± 0.4 K |
| Number of distinct elements | 3 |
| Space group number | 4 |
| Hermann-Mauguin space group symbol | P 1 21 1 |
| Hall space group symbol | P 2yb |
| Residual factor for all reflections | 0.027 |
| Residual factor for significantly intense reflections | 0.0263 |
| Weighted residual factors for significantly intense reflections | 0.0681 |
| Weighted residual factors for all reflections included in the refinement | 0.0687 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.031 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 1.54184 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301779 (current) | 2025-08-18 | Add cross-references to PubChem compounds in COD range 1/54 Each referenced PubChem compound corresponds to the full crystal structure. |
1547840.cif |
| 203990 | 2017-12-05 | cif/ Updating files of 1547837, 1547838, 1547839, 1547840 Original log message: Adding full bibliography for 1547837--1547840.cif. |
1547840.cif |
| 202450 | 2017-11-01 | cif/ Adding structures of 1547837, 1547838, 1547839, 1547840 via cif-deposit CGI script. |
1547840.cif |
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Users of the data should acknowledge the original authors of the
structural data.