Information card for entry 2007891

Structure parameters

• Chemical name: Brucinium Maleate
• Formula: C27 H30 N2 O8
• Calculated formula: C27 H30 N2 O8
• SMILES: c12cc(c(cc1[C@@]13[C@@H]4[C@H]5[C@H]6C[C@@H]1[NH+](CC3)CC6=CCO[C@H]5CC(=O)N24)OC)OC.C(=O)([O-])/C=C\C(=O)O
• Title of publication: Brucinium Hydrogen Fumarate Sesquihydrate and Brucinium Hydrogen Maleate
• Authors of publication: Dijksma, Fokke J. J.; Gould, Robert O.; Parsons, Simon; Walkinshaw, Malcolm D.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1998
• Journal volume: 54
• Journal issue: 12
• Pages of publication: 1948 - 1951
• a: 7.941 ± 0.0016 Å
• b: 13.838 ± 0.003 Å
• c: 11.37 ± 0.002 Å
• α: 90°
• β: 111.27 ± 0.03°
• γ: 90°
• Cell volume: 1164.3 ± 0.5 ų
• Cell temperature: 220 ± 2 K
• Ambient diffraction temperature: 220 ± 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: 0.074
• Residual factor for significantly intense reflections: 0.069
• Weighted residual factors for all reflections included in the refinement: 0.177
• Goodness-of-fit parameter for all reflections included in the refinement: 1.091
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No