Information card for entry 4512403

Structure parameters

• Common name: anhydrous brucine
• Chemical name: anhydrous brucine
• Formula: C23 H26 N2 O4
• Calculated formula: C23 H26 N2 O4
• 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
• Title of publication: Discrete Cuboidal 15- and 16-Membered Water Clusters in Brucine 3.86-Hydrate, Water Release and Its Consequences
• Authors of publication: Białońska, Agata; Ciunik, Zbigniew; Ilczyszyn, Maria M.; Siczek, Miłosz
• Journal of publication: Crystal Growth & Design
• Year of publication: 2014
• Journal volume: 14
• Journal issue: 12
• Pages of publication: 6537
• a: 8.323 ± 0.002 Å
• b: 12.764 ± 0.003 Å
• c: 10.191 ± 0.002 Å
• α: 90°
• β: 115.88 ± 0.02°
• γ: 90°
• Cell volume: 974.1 ± 0.4 ų
• Cell temperature: 273 ± 2 K
• Ambient diffraction temperature: 273 ± 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: 0.3255
• Residual factor for significantly intense reflections: 0.048
• Weighted residual factors for significantly intense reflections: 0.0444
• Weighted residual factors for all reflections included in the refinement: 0.0707
• Goodness-of-fit parameter for all reflections included in the refinement: 0.673
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No