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Information card for entry 1548509
Preview
| Coordinates | 1548509.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C22 H30 O4 |
|---|---|
| Calculated formula | C22 H30 O4 |
| SMILES | Oc1cc(OC)c2c(O[C@@]3(C=C[C@H](C[C@H]23)C(C)C)C)c1C(=O)CC(C)C |
| Title of publication | Rearranged Phloroglucinol-Monoterpenoid Adducts from Callistemon rigidus |
| Authors of publication | Cao, Jia-Qing; Tian, Hai-Yan; Li, Man-Mei; Zhang, Wei; Wang, Ying; Wang, Lei; Ye, Wen-Cai |
| Journal of publication | Journal of Natural Products |
| Year of publication | 2017 |
| a | 5.3477 ± 0.0001 Å |
| b | 14.5931 ± 0.0002 Å |
| c | 12.6564 ± 0.0002 Å |
| α | 90° |
| β | 93.912 ± 0.001° |
| γ | 90° |
| Cell volume | 985.4 ± 0.03 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 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 | 0.0288 |
| Residual factor for significantly intense reflections | 0.0287 |
| Weighted residual factors for significantly intense reflections | 0.076 |
| Weighted residual factors for all reflections included in the refinement | 0.0762 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.046 |
| Diffraction radiation wavelength | 1.54178 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 204416 (current) | 2017-12-21 | cif/ Adding structures of 1548509 via cif-deposit CGI script. |
1548509.cif |
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Users of the data should acknowledge the original authors of the
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