Information card for entry 2209502

Structure parameters

• Chemical name: (3aR,8bR)-(+)-1-Methyl-1,2,3,3a,4,8b- hexahydropyrrolo[2',3':3,4]cyclopenta[1,2-b]pyridine-1,5-diium dichloride monohydrate
• Formula: C11 H18 Cl2 N2 O
• Calculated formula: C11 H18 Cl2 N2 O
• SMILES: [Cl-].[Cl-].[nH+]1c2c(ccc1)[C@@H]1[NH+](CC[C@@H]1C2)C.O
• Title of publication: (3a<i>R</i>,8b<i>R</i>)-(+)-1-Methyl-1,2,3,3a,4,8b-hexahydropyrrolo[2',3':3,4]cyclopenta[1,2-<i>b</i>]pyridine-1,5-diium dichloride monohydrate
• Authors of publication: Ullrich, Thomas; Pyerin, Michael; Mereiter, Kurt
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 7
• Pages of publication: o2958 - o2960
• a: 6.853 ± 0.003 Å
• b: 8.789 ± 0.004 Å
• c: 21.537 ± 0.009 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1297.2 ± 1 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 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: 0.0728
• Residual factor for significantly intense reflections: 0.0511
• Weighted residual factors for significantly intense reflections: 0.086
• Weighted residual factors for all reflections included in the refinement: 0.0921
• Goodness-of-fit parameter for all reflections included in the refinement: 1.116
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes