Information card for entry 1542761

Structure parameters

• Formula: C15 H19 Br2 Cl O3
• Calculated formula: C15 H19 Br2 Cl O3
• SMILES: Br[C@@H]([C@@H]1O[C@H]([C@H]2O[C@@H]2C[C@H](Br)[C@H]2O[C@H](C1)[C@H](Cl)C2)C)C#C
• Title of publication: Additional Insights into the Obtusallene Family: Components of Laurencia marilzae.
• Authors of publication: Gutiérrez-Cepeda, Adrián; Fernández, José J; Norte, Manuel; López-Rodríguez, Matías; Brito, Iván; Muller, Christian D.; Souto, María L
• Journal of publication: Journal of natural products
• Year of publication: 2016
• Journal volume: 79
• Journal issue: 4
• Pages of publication: 1184 - 1188
• a: 15.775 ± 0.005 Å
• b: 7.137 ± 0.003 Å
• c: 16.382 ± 0.005 Å
• α: 90°
• β: 107.97 ± 0.03°
• γ: 90°
• Cell volume: 1754.4 ± 1.1 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 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 all reflections: 0.0846
• Residual factor for significantly intense reflections: 0.0647
• Weighted residual factors for significantly intense reflections: 0.1704
• Weighted residual factors for all reflections included in the refinement: 0.2058
• Goodness-of-fit parameter for all reflections included in the refinement: 0.995
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No