Information card for entry 7203163

Structure parameters

• Common name: brucinium N-tert-Butoxycarbonyl-L-prolinate ethanol solvate hydrate
• Chemical name: brucinium N-tert-Butoxycarbonyl-L-prolinate ethanol solvate hydrate
• Formula: C35 H51 N3 O10
• Calculated formula: C35 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]1N(CCC1)C(=O)OC(C)(C)C.OCC.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: 7.5255 ± 0.001 Å
• b: 12.0556 ± 0.0015 Å
• c: 18.597 ± 0.002 Å
• α: 90°
• β: 96.238 ± 0.01°
• γ: 90°
• Cell volume: 1677.2 ± 0.4 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: 0.047
• Residual factor for significantly intense reflections: 0.0391
• Weighted residual factors for significantly intense reflections: 0.0859
• Weighted residual factors for all reflections included in the refinement: 0.0899
• Goodness-of-fit parameter for all reflections included in the refinement: 1.022
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No