Information card for entry 2009029

Structure parameters

• Chemical name: (7S)-(7α,7aα,14α,14aβ)-1,3,4,7,7a,8,9,10,11,13,14,14a-Dodecahydro-7,14- methano-2H,6H-dipyrido[1,2-a:1',2'-e][1,5]diazocin-5-ium bromide
• Formula: C15 H27 Br N2
• Calculated formula: C15 H27 Br N2
• SMILES: [Br-].N12CCCC[C@H]1[C@H]1C[C@@H](C2)[C@@H]2[NH+](C1)CCCC2
• Title of publication: (–)-Sparteinium bromide
• Authors of publication: Alessandra Farina; Stefano Valdo Meille; Maria Teresa Messina; Pierangelo Metrangolo; Giuseppe Resnati
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1999
• Journal volume: 55
• Journal issue: 10
• Pages of publication: 1710 - 1711
• a: 8.3779 ± 0.0005 Å
• b: 10.7496 ± 0.0008 Å
• c: 8.3805 ± 0.0005 Å
• α: 90°
• β: 101.099 ± 0.006°
• γ: 90°
• Cell volume: 740.62 ± 0.08 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.091
• Residual factor for significantly intense reflections: 0.079
• Weighted residual factors for all reflections included in the refinement: 0.228
• Goodness-of-fit parameter for all reflections included in the refinement: 1.099
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes