Information card for entry 7203164

Structure parameters

• Chemical name: brucinium hydrogen N-benzoyl-D-aspartate tetrahydrate
• Formula: C34 H45 N3 O13
• Calculated formula: C34 H45 N3 O13
• SMILES: O1[C@H]2CC(=O)N3c4cc(OC)c(OC)cc4[C@]45[C@@H]3[C@H]2[C@@H]2C(=CC1)C[NH+](CC4)[C@H]5C2.[O-]C(=O)[C@H](NC(=O)c1ccccc1)CC(=O)O.O.O.O.O
• Title of publication: When in the presence of the strong hydrogen bonds, the weak hydrogen bonds gain an importance
• Authors of publication: Białońska, Agata; Ciunik, Zbigniew
• Journal of publication: CrystEngComm
• Year of publication: 2006
• Journal volume: 8
• Journal issue: 1
• Pages of publication: 66
• a: 8.2334 ± 0.0014 Å
• b: 12.283 ± 0.002 Å
• c: 33.625 ± 0.005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3400.5 ± 0.9 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• 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: 0.1192
• Residual factor for significantly intense reflections: 0.0776
• Weighted residual factors for significantly intense reflections: 0.1642
• Weighted residual factors for all reflections included in the refinement: 0.1882
• Goodness-of-fit parameter for all reflections included in the refinement: 1.052
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No