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Information card for entry 1557169
Preview
| Coordinates | 1557169.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C23 H22 O5 |
|---|---|
| Calculated formula | C23 H22 O5 |
| SMILES | c1cc(c(cc1)Cc1c(cc(c(c1O)C(=O)CCc1ccccc1)OC)O)O |
| Title of publication | Oxygenated Cyclohexene Derivatives and Other Constituents from the Roots of <i>Monanthotaxis trichocarpa</i>. |
| Authors of publication | Maeda, Gasper; van der Wal, Jelle; Gupta, Arvind Kumar; Munissi, Joan J. E.; Orthaber, Andreas; Sunnerhagen, Per; Nyandoro, Stephen S.; Erdélyi, Máté |
| Journal of publication | Journal of natural products |
| Year of publication | 2020 |
| a | 16.4615 ± 0.0013 Å |
| b | 7.573 ± 0.0006 Å |
| c | 16.0803 ± 0.0013 Å |
| α | 90° |
| β | 111.302 ± 0.001° |
| γ | 90° |
| Cell volume | 1867.7 ± 0.3 Å3 |
| Cell temperature | 150 ± 2 K |
| Ambient diffraction temperature | 150 ± 2 K |
| Number of distinct elements | 3 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for all reflections | 0.0552 |
| Residual factor for significantly intense reflections | 0.0412 |
| Weighted residual factors for significantly intense reflections | 0.0999 |
| Weighted residual factors for all reflections included in the refinement | 0.1098 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.027 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 247317 (current) | 2020-01-29 | cif/ Adding structures of 1557169 via cif-deposit CGI script. |
1557169.cif |
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Users of the data should acknowledge the original authors of the
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