Information card for entry 4026746

Structure parameters

• Chemical name: (1S,2S,8aS)-2-bromo-1,2,3,5,8,8a-hexahydro-1-indolizinol
• Formula: C8 H12 Br N O
• Calculated formula: C8 H12 Br N O
• SMILES: N12C[C@H](Br)[C@@H](O)[C@@H]1CC=CC2
• Title of publication: Synthesis of 1,2-Dihydroxyindolizidines from 1-(2-Pyridyl)-2-propen-1-ol
• Authors of publication: Donatella Giomi; Renzo Alfini; Alessandra Micoli; Elisa Calamai; Cristina Faggi; Alberto Brandi
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2011
• Journal volume: 76
• Pages of publication: 9536 - 9541
• a: 10.3126 ± 0.0002 Å
• b: 13.3307 ± 0.0003 Å
• c: 20.6168 ± 0.0005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2834.28 ± 0.11 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• 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: 0.0989
• Residual factor for significantly intense reflections: 0.0471
• Weighted residual factors for significantly intense reflections: 0.0989
• Weighted residual factors for all reflections included in the refinement: 0.1211
• Goodness-of-fit parameter for all reflections included in the refinement: 0.942
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No