Information card for entry 8000157

Structure parameters

• Common name: brucinium 3,5-di-tert-butyl-4-hydroxybenzoate acetone solvate
• Formula: C79 H102 N4 O15
• Calculated formula: C79 H102 N4 O15
• SMILES: O=C1N2c3cc(OC)c(OC)cc3[C@@]34[C@@H]2[C@H]2[C@H]5C[C@@H]3[NH+](CC4)CC5=CCO[C@H]2C1.O=C([O-])c1cc(c(O)c(c1)C(C)(C)C)C(C)(C)C.O=C(C)C
• Title of publication: Four Kinds of 21 Helical Assemblies with the Molecular Tilt as Well as Three-directional and Facial Chirality
• Authors of publication: Watabe, Tsuyoshi; Hisaki, Ichiro; Tohnai, Norimitsu; Miyata, Mikiji
• Journal of publication: Chemistry Letters
• Year of publication: 2007
• Journal volume: 36
• Journal issue: 2
• Pages of publication: 234
• a: 14.8933 ± 0.0006 Å
• b: 12.9949 ± 0.0005 Å
• c: 18.6164 ± 0.0008 Å
• α: 90°
• β: 100.496 ± 0.002°
• γ: 90°
• Cell volume: 3542.7 ± 0.3 ų
• Cell temperature: 296.1 K
• Ambient diffraction temperature: 296 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 significantly intense reflections: 0.1653
• Weighted residual factors for all reflections included in the refinement: 0.3851
• Goodness-of-fit parameter for all reflections included in the refinement: 1.182
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54187 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No