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Information card for entry 4128516
Preview
| Coordinates | 4128516.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C20 H30 O3 |
|---|---|
| Calculated formula | C20 H30 O3 |
| SMILES | OC(=O)[C@]1([C@H]2CC[C@@]34C[C@@]5(O[C@@H](C[C@@H]5C3)[C@H]4[C@@]2(CCC1)C)C)C |
| Title of publication | Cryptic and Stereospecific Hydroxylation, Oxidation, and Reduction in Platensimycin and Platencin Biosynthesis. |
| Authors of publication | Dong, Liao-Bin; Zhang, Xiao; Rudolf, Jeffrey D.; Deng, Ming-Rong; Kalkreuter, Edward; Cepeda, Alexis J.; Renata, Hans; Shen, Ben |
| Journal of publication | Journal of the American Chemical Society |
| Year of publication | 2019 |
| Journal volume | 141 |
| Journal issue | 9 |
| Pages of publication | 4043 - 4050 |
| a | 8.3615 ± 0.0002 Å |
| b | 19.6695 ± 0.0005 Å |
| c | 21.2939 ± 0.0005 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 3502.13 ± 0.15 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296.15 K |
| Number of distinct elements | 3 |
| Space group number | 19 |
| Hermann-Mauguin space group symbol | P 21 21 21 |
| Hall space group symbol | P 2ac 2ab |
| Residual factor for all reflections | 0.0449 |
| Residual factor for significantly intense reflections | 0.0391 |
| Weighted residual factors for significantly intense reflections | 0.1001 |
| Weighted residual factors for all reflections included in the refinement | 0.1054 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.051 |
| 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. |
4128516.cif |
| 255262 | 2020-08-12 | cif/4 Fixing Z values and formulae |
4128516.cif |
| 221598 | 2019-11-03 | cif/ Adding structures of 4128516 via cif-deposit CGI script. |
4128516.cif |
All data in the COD and the database itself are dedicated to the
public domain and licensed under the
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.
Users of the data should acknowledge the original authors of the
structural data.