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Information card for entry 4037561
Preview
| Coordinates | 4037561.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C25 H29 O6.5 |
|---|---|
| Calculated formula | C25 H29 O6.5 |
| SMILES | O1[C@]2([C@@H]3C(=O)[C@@]4(C=C5C(=O)OC[C@]25[C@]2([C@]3(O)[C@]3(C=CC(=O)C([C@@H]3CC2)(C)C)C)C4)C)C1.O |
| Title of publication | Emeridones A-F, a Series of 3,5-Demethylorsellinic Acid-Based Meroterpenoids with Rearranged Skeletons from an Endophytic Fungus Emericella sp. TJ29. |
| Authors of publication | Li, Qin; Chen, Chunmei; Cheng, Li; Wei, Mengsha; Dai, Chong; He, Yan; Gong, Jiaojiao; Zhu, Runqi; Li, Xiao-Nian; Liu, Junjun; Wang, Jianping; Zhu, Hucheng; Zhang, Yonghui |
| Journal of publication | The Journal of organic chemistry |
| Year of publication | 2019 |
| Journal volume | 84 |
| Journal issue | 3 |
| Pages of publication | 1534 - 1541 |
| a | 7.9644 ± 0.0001 Å |
| b | 10.5027 ± 0.0001 Å |
| c | 12.5674 ± 0.0002 Å |
| α | 91.463 ± 0.001° |
| β | 90.407 ± 0.001° |
| γ | 100.694 ± 0.001° |
| Cell volume | 1032.56 ± 0.02 Å3 |
| Cell temperature | 150 ± 0.1 K |
| Ambient diffraction temperature | 150 ± 0.1 K |
| Number of distinct elements | 3 |
| Space group number | 1 |
| Hermann-Mauguin space group symbol | P 1 |
| Hall space group symbol | P 1 |
| Residual factor for all reflections | 0.0312 |
| Residual factor for significantly intense reflections | 0.0311 |
| Weighted residual factors for significantly intense reflections | 0.082 |
| Weighted residual factors for all reflections included in the refinement | 0.082 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.062 |
| 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 |
|---|---|---|---|
| 236342 (current) | 2019-11-24 | cif/ Adding structures of 4037561 via cif-deposit CGI script. |
4037561.cif |
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Users of the data should acknowledge the original authors of the
structural data.