Information card for entry 2014564

Structure parameters

• Common name: brucine 2-propanol solvate dihydrate
• Chemical name: 2,3-dimethoxystrychnidin-10-one 2-propanol solvate dihydrate
• Formula: C26 H38 N2 O7
• Calculated formula: C26 H38 N2 O7
• 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.OC(C)C.O.O
• 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: 7.9297 ± 0.0003 Å
• b: 12.3289 ± 0.0007 Å
• c: 25.1631 ± 0.001 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2460.06 ± 0.19 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0318
• Residual factor for significantly intense reflections: 0.029
• Weighted residual factors for significantly intense reflections: 0.0727
• Weighted residual factors for all reflections included in the refinement: 0.074
• Goodness-of-fit parameter for all reflections included in the refinement: 1.059
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No