Information card for entry 2215914

Structure parameters

• Common name: brucinium hydrogen 4,5-dichlorophthalate
• Chemical name: 2,3-Dimethoxy-10-oxostrychnidinium 2-carboxy-4,5-dichlorobenzoate
• Formula: C31 H30 Cl2 N2 O8
• Calculated formula: C31 H30 Cl2 N2 O8
• 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.Clc1cc(c(cc1Cl)C(=O)[O-])C(=O)O
• Title of publication: 2,3-Dimethoxy-10-oxostrychnidinium 2-carboxy-4,5-dichlorobenzoate
• Authors of publication: Graham Smith; Urs D. Wermuth; Jonathan M. White
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 11
• Pages of publication: o4276 - o4277
• a: 9.5085 ± 0.001 Å
• b: 12.9946 ± 0.0013 Å
• c: 11.5893 ± 0.0012 Å
• α: 90°
• β: 104.11 ± 0.002°
• γ: 90°
• Cell volume: 1388.8 ± 0.2 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: 0.0379
• Residual factor for significantly intense reflections: 0.0362
• Weighted residual factors for significantly intense reflections: 0.0856
• Weighted residual factors for all reflections included in the refinement: 0.0867
• Goodness-of-fit parameter for all reflections included in the refinement: 1.038
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes