Information card for entry 2208595

Structure parameters

• Common name: brucinium hydrogen isophthalate trihydrate
• Chemical name: 2,3-dimethoxy-10-oxostrychnidinium 3-carboxybenzoate trihydrate
• Formula: C31 H38 N2 O11
• Calculated formula: C31 H38 N2 O11
• Title of publication: 2,3-Dimethoxy-10-oxostrychnidinium 3-carboxybenzoate trihydrate: the 1:1 proton-transfer compound of brucine with isophthalic acid
• Authors of publication: Graham Smith; Urs D. Wermuth; David J. Young; Jonathan M. White
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 4
• Pages of publication: o1553 - o1555
• a: 12.456 ± 0.0009 Å
• b: 29.3559 ± 0.0019 Å
• c: 8.002 ± 0.0005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2926 ± 0.3 ų
• Cell temperature: 130 ± 2 K
• Ambient diffraction temperature: 130 ± 2 K
• Number of distinct elements: 4
• Space group number: 18
• Hermann-Mauguin space group symbol: P 21 21 2
• Hall space group symbol: P 2 2ab
• Residual factor for all reflections: 0.0866
• Residual factor for significantly intense reflections: 0.0536
• Weighted residual factors for significantly intense reflections: 0.0869
• Weighted residual factors for all reflections included in the refinement: 0.0948
• Goodness-of-fit parameter for all reflections included in the refinement: 0.854
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes