Information card for entry 2015250

Structure parameters

• Common name: brucine 5.25-hydrate
• Chemical name: 2,3-dimethoxystrychnidin-10-one‒water (1/5.25)
• Formula: C23 H36.5 N2 O9.25
• Calculated formula: C23 H36.5 N2 O9.25
• 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: 23.351 ± 0.005 Å
• b: 12.2 ± 0.003 Å
• c: 16.972 ± 0.004 Å
• α: 90°
• β: 96.202 ± 0.004°
• γ: 90°
• Cell volume: 4806.7 ± 1.9 ų
• Cell temperature: 130 ± 2 K
• Ambient diffraction temperature: 130 ± 2 K
• Number of distinct elements: 4
• Space group number: 5
• Hermann-Mauguin space group symbol: C 1 2 1
• Hall space group symbol: C 2y
• Residual factor for all reflections: 0.0753
• Residual factor for significantly intense reflections: 0.0655
• Weighted residual factors for significantly intense reflections: 0.1659
• Weighted residual factors for all reflections included in the refinement: 0.1729
• Goodness-of-fit parameter for all reflections included in the refinement: 1.009
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No