Information card for entry 4030101

Structure parameters

• Common name: DIPOLO HUMEDO
• Formula: C16 H16 N2 O2
• Calculated formula: C16 H16 N2 O2
• SMILES: c1(ccccc1)C(=O)NN1CCc2ccccc2C1O
• 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: 8.36 ± 0.003 Å
• b: 11.484 ± 0.005 Å
• c: 14.287 ± 0.006 Å
• α: 101.26 ± 0.03°
• β: 95.06 ± 0.02°
• γ: 90.03 ± 0.03°
• Cell volume: 1339.8 ± 1 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.2391
• Residual factor for significantly intense reflections: 0.1017
• Weighted residual factors for significantly intense reflections: 0.2109
• Weighted residual factors for all reflections included in the refinement: 0.2637
• Goodness-of-fit parameter for all reflections included in the refinement: 1
• Diffraction radiation wavelength: 0.71073 Å
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No