Information card for entry 7203166

Structure parameters

• Chemical name: brucinium N-tert-Butoxycarbonyl-L-alaninate 2-propanol solvate hydrate
• Formula: C34 H51 N3 O10
• Calculated formula: C34 H51 N3 O10
• SMILES: O1[C@H]2CC(=O)N3c4cc(OC)c(OC)cc4[C@]45[C@@H]3[C@H]2[C@@H]2C(=CC1)C[NH+](CC4)[C@H]5C2.[O-]C(=O)[C@@H](NC(=O)OC(C)(C)C)C.OC(C)C.O
• Title of publication: When in the presence of the strong hydrogen bonds, the weak hydrogen bonds gain an importance
• Authors of publication: Białońska, Agata; Ciunik, Zbigniew
• Journal of publication: CrystEngComm
• Year of publication: 2006
• Journal volume: 8
• Journal issue: 1
• Pages of publication: 66
• a: 13.611 ± 0.002 Å
• b: 12.374 ± 0.002 Å
• c: 20.458 ± 0.003 Å
• α: 90°
• β: 93.146 ± 0.018°
• γ: 90°
• Cell volume: 3440.4 ± 0.9 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0555
• Residual factor for significantly intense reflections: 0.0406
• Weighted residual factors for significantly intense reflections: 0.0687
• Weighted residual factors for all reflections included in the refinement: 0.0735
• Goodness-of-fit parameter for all reflections included in the refinement: 1
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No