Information card for entry 2015249

Structure parameters

• Common name: brucine tetrahydrate
• Chemical name: 2,3-dimethoxystrychnidin-10-one‒water (1/4)
• Formula: C23 H34 N2 O8
• Calculated formula: C23 H34 N2 O8
• SMILES: O(c1cc2c(N3[C@@H]4[C@]52[C@H]2N(CC5)CC5=CCO[C@@H](CC3=O)[C@@H]4[C@H]5C2)cc1OC)C.O.O.O.O
• Title of publication: Two pseudopolymorphic hydrates of brucine: brucine‒water (1/4) and brucine‒water (1/5.25) at 130 K
• Authors of publication: Graham Smith; Urs D. Wermuth; Peter C. Healy; Jonathan M. White
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 4
• Pages of publication: o203 - o207
• a: 7.555 ± 0.002 Å
• b: 11.531 ± 0.003 Å
• c: 26.492 ± 0.008 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2307.9 ± 1.1 ų
• Cell temperature: 130 ± 2 K
• Ambient diffraction temperature: 130 ± 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: 0.0592
• Residual factor for significantly intense reflections: 0.0429
• Weighted residual factors for significantly intense reflections: 0.0792
• Weighted residual factors for all reflections included in the refinement: 0.0838
• Goodness-of-fit parameter for all reflections included in the refinement: 0.892
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No