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Information card for entry 1518864
Preview
| Coordinates | 1518864.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C16 H19 Br O4 |
|---|---|
| Calculated formula | C16 H19 Br O4 |
| SMILES | Brc1ccc(cc1)C(=O)OC[C@@H]1O[C@@]1([C@H]1OCCCC1)C |
| Title of publication | Oxasqualenoids from Laurencia viridis: Combined Spectroscopic-Computational Analysis and Antifouling Potential. |
| Authors of publication | Cen-Pacheco, Francisco; Santiago-Benítez, Adrián J; García, Celina; Álvarez-Méndez, Sergio J; Martín-Rodríguez, Alberto J; Norte, Manuel; Martín, Victor S; Gavín, José A; Fernández, José J; Daranas, Antonio Hernández |
| Journal of publication | Journal of natural products |
| Year of publication | 2015 |
| Journal volume | 78 |
| Journal issue | 4 |
| Pages of publication | 712 - 721 |
| a | 7.7656 ± 0.0002 Å |
| b | 10.9811 ± 0.0002 Å |
| c | 18.788 ± 0.0005 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 1602.14 ± 0.07 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 4 |
| 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 | 0.0291 |
| Residual factor for significantly intense reflections | 0.0278 |
| Weighted residual factors for significantly intense reflections | 0.07 |
| Weighted residual factors for all reflections included in the refinement | 0.0713 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.019 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 1.54184 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 176729 (current) | 2016-02-18 | cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1. |
1518864.cif |
| 138264 | 2015-06-05 | cif/ Updating files of 1518864 Original log message: Adding full bibliography for 1518864.cif. |
1518864.cif |
| 133999 | 2015-03-18 | cif/ Adding structures of 1518864 via cif-deposit CGI script. |
1518864.cif |
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Users of the data should acknowledge the original authors of the
structural data.