Information card for entry 4026748

Structure parameters

• Chemical name: (1S,2S,8aS)-2.bromooctahydro-1-indolizinol
• Formula: C8 H14 Br N O
• Calculated formula: C8 H14 Br N O
• SMILES: N12[C@H]([C@H](O)[C@@H](Br)C1)CCCC2.N12[C@@H]([C@@H](O)[C@H](Br)C1)CCCC2
• 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: 21.759 ± 0.001 Å
• b: 21.759 ± 0.001 Å
• c: 10.388 ± 0.001 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 4259.3 ± 0.5 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 295 ± 2 K
• Number of distinct elements: 5
• Space group number: 161
• Hermann-Mauguin space group symbol: R 3 c :H
• Hall space group symbol: R 3 -2"c
• Residual factor for all reflections: 0.0827
• Residual factor for significantly intense reflections: 0.0506
• Weighted residual factors for significantly intense reflections: 0.11
• Weighted residual factors for all reflections included in the refinement: 0.1237
• Goodness-of-fit parameter for all reflections included in the refinement: 0.985
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No