Information card for entry 4021986

Structure parameters

• Chemical name: (Z)-2-benzo[1,4]dioxin-2-ylidene-N,N-diethylacetamide
• Formula: C14 H17 N O3
• Calculated formula: C14 H17 N O3
• SMILES: N(C(=O)/C=C/1Oc2ccccc2OC1)(CC)CC
• Title of publication: A New Synthesis of 2,3-Dihydrobenzo[1,4]dioxine and 3,4-Dihydro-2H-benzo[1,4]oxazine Derivatives by Tandem Palladium-Catalyzed Oxidative Aminocarbonylation-Cyclization of 2-Prop-2-ynyloxyphenols and 2-Prop-2-ynyloxyanilines
• Authors of publication: Bartolo Gabriele; Giuseppe Salerno; Lucia Veltri; Raffaella Mancuso; Zhiyu Li; Alessandra Crispini; Anna Bellusci
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2006
• Journal volume: 71
• Pages of publication: 7895 - 7898
• a: 20.0396 ± 0.0009 Å
• b: 20.0396 ± 0.0009 Å
• c: 6.5949 ± 0.0004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2648.4 ± 0.2 ų
• Cell temperature: 298 K
• Ambient diffraction temperature: 298 K
• Number of distinct elements: 4
• Space group number: 86
• Hermann-Mauguin space group symbol: P 42/n :2
• Hall space group symbol: -P 4bc
• Residual factor for all reflections: 0.0795
• Residual factor for significantly intense reflections: 0.0551
• Weighted residual factors for significantly intense reflections: 0.1668
• Weighted residual factors for all reflections included in the refinement: 0.1989
• Goodness-of-fit parameter for all reflections included in the refinement: 1.069
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No