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Information card for entry 1543021
Preview
| Coordinates | 1543021.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C19 H18 O5 |
|---|---|
| Calculated formula | C19 H18 O5 |
| SMILES | O1[C@H]2[C@@H]3OC(=O)[C@@]4([C@@H]2C)CCc2c5[C@]4(O)[C@@H]3[C@@H]1c5c(cc(=O)c2)C |
| Title of publication | Mannolides A-C with an Intact Diterpenoid Skeleton Providing Insights on the Biosynthesis of Antitumor Cephalotaxus Troponoids. |
| Authors of publication | Ni, Gang; Zhang, Hua; Fan, Yao-Yue; Liu, Hong-Chun; Ding, Jian; Yue, Jian-Min |
| Journal of publication | Organic letters |
| Year of publication | 2016 |
| Journal volume | 18 |
| Journal issue | 8 |
| Pages of publication | 1880 - 1883 |
| a | 8.2087 ± 0.0001 Å |
| b | 8.2087 ± 0.0001 Å |
| c | 44.2189 ± 0.0005 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 2979.59 ± 0.06 Å3 |
| Cell temperature | 173 ± 2 K |
| Ambient diffraction temperature | 173 ± 2 K |
| Number of distinct elements | 3 |
| Space group number | 92 |
| Hermann-Mauguin space group symbol | P 41 21 2 |
| Hall space group symbol | P 4abw 2nw |
| Residual factor for all reflections | 0.0325 |
| Residual factor for significantly intense reflections | 0.0323 |
| Weighted residual factors for significantly intense reflections | 0.084 |
| Weighted residual factors for all reflections included in the refinement | 0.0843 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.092 |
| Diffraction radiation wavelength | 1.54178 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301779 (current) | 2025-08-18 | Add cross-references to PubChem compounds in COD range 1/54 Each referenced PubChem compound corresponds to the full crystal structure. |
1543021.cif |
| 182530 | 2016-05-04 | cif/ Updating files of 1543021, 1543022, 1543023, 1543024, 1543025 Original log message: Adding full bibliography for 1543021--1543025.cif. |
1543021.cif |
| 181484 | 2016-04-05 | cif/ Adding structures of 1543021 via cif-deposit CGI script. |
1543021.cif |
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Users of the data should acknowledge the original authors of the
structural data.