Information card for entry 2011829

Structure parameters

• Common name: maílione
• Formula: C14 H19 Br O2
• Calculated formula: C14 H19 Br O2
• SMILES: Br[C@H]1C([C@@]2(C=CC(=O)CC2)C(=C)C[C@H]1O)(C)C
• Title of publication: Two natural products from the algae <i>Laurencia scoparia</i>
• Authors of publication: Suescun, Leopoldo; Mombrú, Alvaro W.; Mariezcurrena, Raúl A.; Davyt, Danilo; Fernández, Rafael; Manta, Eduardo
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2001
• Journal volume: 57
• Journal issue: 3
• Pages of publication: 286 - 288
• a: 9.9411 ± 0.0016 Å
• b: 18.0364 ± 0.0014 Å
• c: 7.3758 ± 0.0018 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1322.5 ± 0.4 ų
• Cell temperature: 273 ± 2 K
• Ambient diffraction temperature: 273 ± 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: 0.115
• Residual factor for significantly intense reflections: 0.044
• Weighted residual factors for all reflections included in the refinement: 0.128
• Goodness-of-fit parameter for all reflections included in the refinement: 0.936
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes