Information card for entry 4030099

Structure parameters

• Common name: JJ-ad
• Formula: C33 H33 Br Cl N3 O
• Calculated formula: C33 H33 Br Cl N3 O
• SMILES: Brc1ccccc1C[NH2+]C[C@H]1[C@@H]2c3ccccc3CCN2N(C(=O)c2ccccc2)[C@@H]1Cc1ccccc1.[Cl-]
• 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: 14.9668 ± 0.0005 Å
• b: 10.1098 ± 0.0004 Å
• c: 22.2147 ± 0.0009 Å
• α: 90°
• β: 96.306 ± 0.001°
• γ: 90°
• Cell volume: 3341 ± 0.2 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 6
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.11
• Residual factor for significantly intense reflections: 0.062
• Weighted residual factors for significantly intense reflections: 0.182
• Weighted residual factors for all reflections included in the refinement: 0.2145
• Goodness-of-fit parameter for all reflections included in the refinement: 0.995
• Diffraction radiation wavelength: 0.71073 Å
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No