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Information card for entry 4134192
Preview
| Coordinates | 4134192.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C28 H44 O5 Si2 |
|---|---|
| Calculated formula | C28 H44 O5 Si2 |
| SMILES | [Si](O[C@@]12CC[C@H]3CC=C(O[Si](C)(C)C)[C@@]13CC(=O)[C@]13O[C@@]4(OC)CC[C@@]3([C@@H](CC=C21)C4)C)(C)(C)C.[Si](O[C@]12CC[C@@H]3CC=C(O[Si](C)(C)C)[C@]13CC(=O)[C@@]13O[C@]4(OC)CC[C@]3([C@H](CC=C21)C4)C)(C)(C)C |
| Title of publication | Total Synthesis of (-)-Batrachotoxinin A: A Local-Desymmetrization Approach. |
| Authors of publication | Guo, Yinliang; Guo, Zhixian; Lu, Jia-Tian; Fang, Runting; Chen, Si-Cong; Luo, Tuoping |
| Journal of publication | Journal of the American Chemical Society |
| Year of publication | 2020 |
| Journal volume | 142 |
| Journal issue | 8 |
| Pages of publication | 3675 - 3679 |
| a | 13.5823 ± 0.0002 Å |
| b | 10.5419 ± 0.0002 Å |
| c | 19.9707 ± 0.0003 Å |
| α | 90° |
| β | 91.607 ± 0.002° |
| γ | 90° |
| Cell volume | 2858.35 ± 0.08 Å3 |
| Cell temperature | 179.99 ± 0.1 K |
| Ambient diffraction temperature | 179.99 ± 0.1 K |
| Number of distinct elements | 4 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for all reflections | 0.0458 |
| Residual factor for significantly intense reflections | 0.0383 |
| Weighted residual factors for significantly intense reflections | 0.1015 |
| Weighted residual factors for all reflections included in the refinement | 0.1058 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.015 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301835 (current) | 2025-08-20 | Add cross-references to PubChem compounds in COD range 4/13/ Each referenced PubChem compound corresponds to the full crystal structure. |
4134192.cif |
| 248704 | 2020-03-04 | cif/ Updating files of 4134185, 4134186, 4134187, 4134188, 4134189, 4134190, 4134191, 4134192, 4134193 Original log message: Adding full bibliography for 4134185--4134193.cif. |
4134192.cif |
| 248178 | 2020-02-15 | cif/ Adding structures of 4134192 via cif-deposit CGI script. |
4134192.cif |
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Users of the data should acknowledge the original authors of the
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