Information card for entry 2241670

Structure parameters

• Common name: brucinium <i>p</i>-arsanilate tetrahydrate
• Chemical name: 2,3-Dimethoxy-10-oxostrychnidinium 4-aminophenylarsonate tetrahydrate
• Formula: C29 H42 As N3 O11
• Calculated formula: C29 H42 As N3 O11
• 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.[As](=O)([O-])(O)c1ccc(N)cc1.O.O.O.O
• Title of publication: Crystal structure and hydrogen bonding in the water-stabilized proton-transfer salt brucinium 4-aminophenylarsonate tetrahydrate
• Authors of publication: Smith, Graham; Wermuth, Urs D.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2016
• Journal volume: 72
• Journal issue: 5
• Pages of publication: 751 - 755
• a: 7.6553 ± 0.0003 Å
• b: 12.3238 ± 0.0005 Å
• c: 31.96 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3015.2 ± 0.3 ų
• Cell temperature: 200 ± 1 K
• Ambient diffraction temperature: 200 ± 1 K
• Number of distinct elements: 5
• 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: 0.0558
• Residual factor for significantly intense reflections: 0.048
• Weighted residual factors for significantly intense reflections: 0.0904
• Weighted residual factors for all reflections included in the refinement: 0.0957
• Goodness-of-fit parameter for all reflections included in the refinement: 1.048
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes