Information card for entry 2014563

Structure parameters

• Common name: brucine acetone solvate
• Chemical name: 2,3-dimethoxystrychnidin-10-one acetone solvate
• Formula: C26 H32 N2 O5
• Calculated formula: C26 H32 N2 O5
• SMILES: O1[C@H]2CC(=O)N3c4cc(OC)c(OC)cc4[C@]45[C@@H]3[C@H]2[C@@H]2C(=CC1)CN(CC4)[C@H]5C2.O=C(C)C
• Title of publication: Brucine and two solvates
• Authors of publication: Agata Białońska; Zbigniew Ciunik
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2004
• Journal volume: 60
• Journal issue: 12
• Pages of publication: o853 - o855
• a: 12.765 ± 0.003 Å
• b: 7.136 ± 0.0014 Å
• c: 13.686 ± 0.003 Å
• α: 90°
• β: 114.35 ± 0.03°
• γ: 90°
• Cell volume: 1135.8 ± 0.5 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0306
• Residual factor for significantly intense reflections: 0.0297
• Weighted residual factors for significantly intense reflections: 0.0798
• Weighted residual factors for all reflections included in the refinement: 0.0805
• Goodness-of-fit parameter for all reflections included in the refinement: 1.05
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No