Information card for entry 7154801

Structure parameters

• Chemical name: (1S,2R,7S,8aS)-1,2,7-trihydroxy-5,5-dimethyloctahydro-1H-indolizin-4-ium chloride
• Formula: C10 H20 Cl N O3
• Calculated formula: C10 H20 Cl N O3
• SMILES: O[C@@H]1[C@H](O)C[NH+]2C(C[C@@H](O)C[C@@H]12)(C)C.[Cl-]
• Title of publication: [1,4]-sigmatropic rearrangement of chiral nitrones and their utilization in the synthesis of new iminosugars.
• Authors of publication: Malinowski, Maciej; Rowicki, Tomasz; Guzik, Patrycja; Gryszel, Maciej; Łapczyński, Sebastian; Wielechowska, Monika; Czerwińska, Karolina; Madura, Izabela; Sas, Wojciech
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2015
• Journal volume: 14
• Journal issue: 2
• Pages of publication: 470 - 482
• a: 6.82581 ± 0.00005 Å
• b: 12.0234 ± 0.00007 Å
• c: 14.6468 ± 0.00009 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1202.06 ± 0.013 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 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: 0.022
• Residual factor for significantly intense reflections: 0.0217
• Weighted residual factors for significantly intense reflections: 0.0578
• Weighted residual factors for all reflections included in the refinement: 0.058
• Goodness-of-fit parameter for all reflections included in the refinement: 1.034
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No