Information card for entry 2206359

Structure parameters

• Common name: brucinium toluene-4-sulfonate trihydrate
• Chemical name: 2,3-dimethoxy-10-oxostrychnidinium toluene-4-sulfonate trihydrate
• Formula: C30 H40 N2 O10 S
• Calculated formula: C30 H40 N2 O10 S
• SMILES: O(c1cc2c(N3[C@@H]4[C@]52[C@H]2[NH+](CC5)CC5=CCO[C@@H](CC3=O)[C@@H]4[C@H]5C2)cc1OC)C.S(=O)(=O)([O-])c1ccc(cc1)C.O.O.O
• Title of publication: Brucinium toluene-4-sulfonate trihydrate at 130 K
• Authors of publication: Graham Smith; Urs D. Wermuth; Peter C. Healy; David J. Young; Jonathan M. White
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2005
• Journal volume: 61
• Journal issue: 8
• Pages of publication: o2646 - o2648
• a: 12.1813 ± 0.0009 Å
• b: 30.862 ± 0.002 Å
• c: 7.7875 ± 0.0006 Å
• α: 90°
• β: 93.4 ± 0.002°
• γ: 90°
• Cell volume: 2922.5 ± 0.4 ų
• Cell temperature: 130 ± 2 K
• Ambient diffraction temperature: 130 ± 2 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0765
• Residual factor for significantly intense reflections: 0.0495
• Weighted residual factors for significantly intense reflections: 0.0804
• Weighted residual factors for all reflections included in the refinement: 0.0879
• Goodness-of-fit parameter for all reflections included in the refinement: 0.844
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes