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Information card for entry 4126037
Preview
| Coordinates | 4126037.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C16 H23 N O3 |
|---|---|
| Calculated formula | C16 H23 N O3 |
| SMILES | OC1=C2[C@]34N(CCC[C@]3(O)[C@H](CC1=O)C[C@H](C4)C)CC2.OC1=C2[C@@]34N(CCC[C@@]3(O)[C@@H](CC1=O)C[C@@H](C4)C)CC2 |
| Title of publication | Total Synthesis of (±)-Lycojaponicumin D and Lycodoline-Type Lycopodium Alkaloids. |
| Authors of publication | Zhao, Xian-He; Zhang, Qing; Du, Ji-Yuan; Lu, Xin-Yun; Cao, Ye-Xing; Deng, Yu-Hua; Fan, Chun-An |
| Journal of publication | Journal of the American Chemical Society |
| Year of publication | 2017 |
| Journal volume | 139 |
| Journal issue | 20 |
| Pages of publication | 7095 - 7103 |
| a | 8.499 ± 0.003 Å |
| b | 9.1139 ± 0.0017 Å |
| c | 10.798 ± 0.003 Å |
| α | 91.404 ± 0.018° |
| β | 104.88 ± 0.02° |
| γ | 116.48 ± 0.02° |
| Cell volume | 714.1 ± 0.4 Å3 |
| Cell temperature | 293.8 ± 0.3 K |
| Ambient diffraction temperature | 293.8 ± 0.3 K |
| Number of distinct elements | 4 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.1005 |
| Residual factor for significantly intense reflections | 0.059 |
| Weighted residual factors for significantly intense reflections | 0.1238 |
| Weighted residual factors for all reflections included in the refinement | 0.1542 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.031 |
| 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 |
|---|---|---|---|
| 301834 (current) | 2025-08-20 | Add cross-references to PubChem compounds in COD range 4/12/ Each referenced PubChem compound corresponds to the full crystal structure. |
4126037.cif |
| 197432 | 2017-06-05 | cif/ Updating files of 4126037, 4126038, 4126039 Original log message: Adding full bibliography for 4126037--4126039.cif. |
4126037.cif |
| 196655 | 2017-05-13 | cif/ Adding structures of 4126037 via cif-deposit CGI script. |
4126037.cif |
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Users of the data should acknowledge the original authors of the
structural data.