Information card for entry 4110934

Structure parameters

• Formula: C12 H13 N O3
• Calculated formula: C12 H13 N O3
• SMILES: c1(ccccc1)C(=O)NC=CC(=O)OCC
• Title of publication: Hydrogen-Bond-Directed Highly Stereoselective Synthesis of Z-Enamides via Pd-Catalyzed Oxidative Amidation of Conjugated Olefins
• Authors of publication: Ji Min Lee; Doo-Sik Ahn; Doo Young Jung; Junseung Lee; Youngkyu Do; Sang Kyu Kim; Sukbok Chang
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2006
• Journal volume: 128
• Pages of publication: 12954 - 12962
• a: 8.2906 ± 0.001 Å
• b: 8.6854 ± 0.001 Å
• c: 9.0243 ± 0.0011 Å
• α: 100.346 ± 0.002°
• β: 91.249 ± 0.002°
• γ: 117.88 ± 0.002°
• Cell volume: 560.85 ± 0.12 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.0937
• Residual factor for significantly intense reflections: 0.0467
• Weighted residual factors for significantly intense reflections: 0.1042
• Weighted residual factors for all reflections included in the refinement: 0.1223
• Goodness-of-fit parameter for all reflections included in the refinement: 1.021
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No