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Information card for entry 1558005
Preview
| Coordinates | 1558005.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C25 H34 O6 |
|---|---|
| Calculated formula | C25 H34 O6 |
| SMILES | O=C1CC[C@H]2C(=C1)CC[C@@H]1[C@@H]2CC[C@]2([C@H]1CC[C@@]12O[C@](OC\1=C\C(=O)OC)(OC)C)C |
| Title of publication | Improved Synthesis and Determination of the Biologically Active Diastereomer of YK11 |
| Authors of publication | Kanno, Yuichiro; Kusakabe, Taichi; Saito, Nao; Kikkawa, Shoko; Takahashi, Keisuke; Azumaya, Isao; Nemoto, Kiyomitsu; Kato, Keisuke |
| Journal of publication | Molbank |
| Year of publication | 2020 |
| Journal volume | 2020 |
| Journal issue | 2 |
| Pages of publication | M1125 |
| a | 15.7937 ± 0.0003 Å |
| b | 7.4944 ± 0.0001 Å |
| c | 20.8812 ± 0.0002 Å |
| α | 90° |
| β | 97.436 ± 0.0013° |
| γ | 90° |
| Cell volume | 2450.8 ± 0.06 Å3 |
| Cell temperature | 93 K |
| Ambient diffraction temperature | 93 K |
| Number of distinct elements | 3 |
| Space group number | 4 |
| Hermann-Mauguin space group symbol | P 1 21 1 |
| Hall space group symbol | P 2yb |
| Residual factor for all reflections | 0.041 |
| Residual factor for significantly intense reflections | 0.0408 |
| Weighted residual factors for significantly intense reflections | 0.1132 |
| Weighted residual factors for all reflections included in the refinement | 0.1136 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.056 |
| Diffraction radiation wavelength | 1.54187 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301780 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 1/55 Each referenced PubChem compound corresponds to the full crystal structure. |
1558005.cif |
| 251752 | 2020-05-05 | cif/ Adding structures of 1558005 via cif-deposit CGI script. |
1558005.cif |
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Users of the data should acknowledge the original authors of the
structural data.