Information card for entry 2015221

Structure parameters

• Common name: brucinium dihydrogen citrate trihydrate
• Chemical name: 2,3-dimethoxy-10-oxostrychnidinium dihydrogencitrate trihydrate
• Formula: C29 H40 N2 O14
• Calculated formula: C29 H40 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.OC(CC(=O)O)(CC(=O)O)C(=O)[O-].O.O.O
• Title of publication: Hydrogen bonding in brucinium dihydrogen citrate trihydrate at 130 K
• Authors of publication: Graham Smith; Urs D. Wermuth; Jonathan M. White
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2005
• Journal volume: 61
• Journal issue: 11
• Pages of publication: o621 - o624
• a: 9.2355 ± 0.0008 Å
• b: 9.6894 ± 0.0008 Å
• c: 17.1446 ± 0.0015 Å
• α: 75.775 ± 0.002°
• β: 80.917 ± 0.002°
• γ: 81.553 ± 0.002°
• Cell volume: 1459.1 ± 0.2 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: 0.0481
• Residual factor for significantly intense reflections: 0.0403
• Weighted residual factors for significantly intense reflections: 0.0729
• Weighted residual factors for all reflections included in the refinement: 0.0754
• Goodness-of-fit parameter for all reflections included in the refinement: 0.919
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes