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Information card for entry 1518864
Preview
Coordinates | 1518864.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C16 H19 Br O4 |
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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 |
For the version history of this entry, please navigate to main COD server.
The link is: https://www.crystallography.net/1518864.html
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Users of the data should acknowledge the original authors of the
structural data.