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Information card for entry 1557787
Preview
| Coordinates | 1557787.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C21 H36 O5 |
|---|---|
| Calculated formula | C21 H36 O5 |
| SMILES | O=C(O)[C@@]1(CCC[C@@]2([C@@H]1CC[C@@]13[C@@]2(O)CC[C@@](C1)([C@H](O)C3)C)C)C.OC |
| Title of publication | Microbial Transformations of two Beyerane-type Diterpenes by Cunninghamella echinulata. |
| Authors of publication | Gao, Yu-Qi; Li, Ruoxin; Wang, Weiwei; Lee, Shoei-Sheng; Gao, Jin-Ming |
| Journal of publication | Journal of agricultural and food chemistry |
| Year of publication | 2020 |
| a | 8.0964 ± 0.0009 Å |
| b | 14.0282 ± 0.0013 Å |
| c | 17.5127 ± 0.0017 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 1989.1 ± 0.3 Å3 |
| Cell temperature | 298 ± 2 K |
| Ambient diffraction temperature | 298 ± 2 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 | 0.0561 |
| Residual factor for significantly intense reflections | 0.0366 |
| Weighted residual factors for significantly intense reflections | 0.0806 |
| Weighted residual factors for all reflections included in the refinement | 0.0949 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.078 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 250725 (current) | 2020-04-14 | cif/ Adding structures of 1557787 via cif-deposit CGI script. |
1557787.cif |
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