Information card for entry 1518864

Structure parameters

• 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 ų
• 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