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Information card for entry 4038911
Preview
| Coordinates | 4038911.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C27 H33 Cl2 N O10 |
|---|---|
| Calculated formula | C27 H33 Cl2 N O10 |
| SMILES | O(C(C)(C)C)C(=O)N1c2cc3c(C(O)(C(=O)OC)C(OC)(C3=O)OC)c3c2c(CC1)cc(OC)c3OC.ClCCl |
| Title of publication | Total Synthesis of Dactylicapnosines A and B. |
| Authors of publication | Zhao, Yinjiao; Li, Yuda; Wang, Bei; Zhao, Jingfeng; Li, Liang; Luo, Xiao-Dong; Zhang, Hongbin |
| Journal of publication | The Journal of organic chemistry |
| Year of publication | 2020 |
| a | 8.0864 ± 0.0013 Å |
| b | 12.184 ± 0.002 Å |
| c | 15.082 ± 0.003 Å |
| α | 104.931 ± 0.003° |
| β | 105.413 ± 0.002° |
| γ | 92.31 ± 0.003° |
| Cell volume | 1374.7 ± 0.4 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.1213 |
| Residual factor for significantly intense reflections | 0.1029 |
| Weighted residual factors for significantly intense reflections | 0.3081 |
| Weighted residual factors for all reflections included in the refinement | 0.3293 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.071 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301828 (current) | 2025-08-20 | Add cross-references to PubChem compounds in COD range 4/03/ Each referenced PubChem compound corresponds to the full crystal structure. |
4038911.cif |
| 258534 | 2020-10-22 | cif/ Adding structures of 4038908, 4038909, 4038910, 4038911, 4038912 via cif-deposit CGI script. |
4038911.cif |
All data in the COD and the database itself are dedicated to the
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Users of the data should acknowledge the original authors of the
structural data.