Information card for entry 4030100

Structure parameters

• Common name: Dienamina HCl_LT
• Formula: C38 H39 Br Cl F3 N3 O4
• Calculated formula: C38 H39 Br Cl F3 N3 O4
• SMILES: c1(ccccc1Br)CNCC[C@H]1[C@@H]([C@H]2c3c(CCN2N1C(=O)c1ccccc1)cccc3)c1ccc(cc1)C(F)(F)F.CC(=O)OCC.[Cl-].O
• Title of publication: Control of the Dual Reactivity (Iminium-Dienamine) of β-Arylmethyl α,β-Unsaturated Aldehydes in Organocatalytic 1,3-Dipolar Cycloadditions with N-Benzoyl C,N-Cyclic Azomethine Imines.
• Authors of publication: Izquierdo, Cristina; Esteban, Francisco; Parra, Alejandro; Alfaro, Ricardo; Alemán, José; Fraile, Alberto; Ruano, José Luis García
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2014
• Journal volume: 79
• Journal issue: 21
• Pages of publication: 10417
• a: 15.4637 ± 0.0009 Å
• b: 7.0007 ± 0.0004 Å
• c: 17.5777 ± 0.0009 Å
• α: 90°
• β: 112.138 ± 0.002°
• γ: 90°
• Cell volume: 1762.62 ± 0.17 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 7
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.1093
• Residual factor for significantly intense reflections: 0.0933
• Weighted residual factors for significantly intense reflections: 0.2585
• Weighted residual factors for all reflections included in the refinement: 0.2695
• Goodness-of-fit parameter for all reflections included in the refinement: 1.071
• Diffraction radiation wavelength: 0.71073 Å
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No