Information card for entry 2015372

Structure parameters

• Common name: brucinium hydrogen L-malate pentahydrate
• Chemical name: 2,3-dimethoxy-10-oxostrychnidinium hydrogen (S)-malate pentahydrate
• Formula: C27 H42 N2 O14
• Calculated formula: C27 H42 N2 O14
• 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.O=C([O-])[C@@H](O)CC(=O)O.O.O.O.O.O
• Title of publication: Brucine salts of <small>L</small>-α-hydroxy acids: brucinium hydrogen (<i>S</i>)-malate pentahydrate and anhydrous brucinium hydrogen (2<i>R</i>,3<i>R</i>)-tartrate at 130K
• Authors of publication: Graham Smith; Urs D. Wermuth; Jonathan M. White
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 6
• Pages of publication: o353 - o357
• a: 9.2915 ± 0.001 Å
• b: 9.4337 ± 0.0009 Å
• c: 16.9287 ± 0.0017 Å
• α: 76.401 ± 0.002°
• β: 88.716 ± 0.002°
• γ: 82.104 ± 0.002°
• Cell volume: 1428.5 ± 0.3 ų
• Cell temperature: 130 ± 2 K
• Ambient diffraction temperature: 130 ± 2 K
• Number of distinct elements: 4
• Space group number: 1
• Hermann-Mauguin space group symbol: P 1
• Hall space group symbol: P 1
• Residual factor for all reflections: 0.0414
• Residual factor for significantly intense reflections: 0.0357
• Weighted residual factors for significantly intense reflections: 0.0698
• Weighted residual factors for all reflections included in the refinement: 0.0724
• Goodness-of-fit parameter for all reflections included in the refinement: 0.898
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes