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Information card for entry 1518385
Preview
| Coordinates | 1518385.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C33 H42 O6 |
|---|---|
| Calculated formula | C33 H42 O6 |
| SMILES | [C@@]12(C(C)(C)[C@H]3C[C@@H]4C(C)([C@H](C[C@@]4([C@@]45[C@@](C[C@H](C(C)(C)O5)O4)(C1=O)C3)C2=O)C(C)(C)O)C)C(=O)c1ccccc1 |
| Title of publication | Dioxasampsones A and B, two polycyclic polyprenylated acylphloroglucinols with unusual epoxy-ring-fused skeleton from Hypericum sampsonii. |
| Authors of publication | Tian, Wen-Jing; Qiu, Yu-Qin; Yao, Xiao-Jun; Chen, Hai-Feng; Dai, Yi; Zhang, Xiao-Kun; Yao, Xin-Sheng |
| Journal of publication | Organic letters |
| Year of publication | 2014 |
| Journal volume | 16 |
| Journal issue | 24 |
| Pages of publication | 6346 - 6349 |
| a | 7.695 ± 0.0002 Å |
| b | 20.3926 ± 0.0004 Å |
| c | 9.0759 ± 0.0002 Å |
| α | 90° |
| β | 103.862 ± 0.002° |
| γ | 90° |
| Cell volume | 1382.72 ± 0.06 Å3 |
| Cell temperature | 150 ± 2 K |
| Ambient diffraction temperature | 150 ± 2 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 | 0.0319 |
| Residual factor for significantly intense reflections | 0.0306 |
| Weighted residual factors for significantly intense reflections | 0.0898 |
| Weighted residual factors for all reflections included in the refinement | 0.0928 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.797 |
| Diffraction radiation wavelength | 1.54178 Å |
| Diffraction radiation type | CuKα |
| 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. |
1518385.cif |
| 214153 | 2019-03-18 | cif/1 Fixing Z values and formulae |
1518385.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. |
1518385.cif |
| 131518 | 2015-02-08 | cif/ Updating files of 1518385 Original log message: Adding full bibliography for 1518385.cif. |
1518385.cif |
| 128461 | 2014-12-07 | cif/ Adding structures of 1518385 via cif-deposit CGI script. |
1518385.cif |
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