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Information card for entry 1556098
Preview
| Coordinates | 1556098.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C10 H15 Br2 Cl3 O |
|---|---|
| Calculated formula | C10 H15 Br2 Cl3 O |
| SMILES | Br[C@]([C@H](Cl)C[C@@H](Cl)/C(=C\Cl)C)([C@H](O)CBr)C |
| Title of publication | Accelerated identification of halogenated monoterpenes from Australian specimens of the red algae Plocamium hamatum and Plocamium costatum. |
| Authors of publication | Motti, Cherie A.; Thomas-Hall, Peter; Hagiwara, Kehau A.; Simmons, Charles J.; Willis, Rick; Wright, Anthony D. |
| Journal of publication | Journal of natural products |
| Year of publication | 2014 |
| Journal volume | 77 |
| Journal issue | 5 |
| Pages of publication | 1193 - 1200 |
| a | 11.2339 ± 0.0003 Å |
| b | 6.2411 ± 0.0002 Å |
| c | 11.7846 ± 0.0003 Å |
| α | 90° |
| β | 116.682 ± 0.001° |
| γ | 90° |
| Cell volume | 738.26 ± 0.04 Å3 |
| Cell temperature | 90 K |
| Ambient diffraction temperature | 90 K |
| Number of distinct elements | 5 |
| Space group number | 4 |
| Hermann-Mauguin space group symbol | P 1 21 1 |
| Hall space group symbol | P 2yb |
| Residual factor for significantly intense reflections | 0.0374 |
| Weighted residual factors for all reflections included in the refinement | 0.0419 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.053 |
| Diffraction radiation wavelength | 0.71069 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 243461 (current) | 2019-11-26 | cif/ Adding structures of 1556098 via cif-deposit CGI script. |
1556098.cif |
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Users of the data should acknowledge the original authors of the
structural data.