Information card for entry 4037572

Structure parameters

• Formula: C13 H17 N O2
• Calculated formula: C13 H17 N O2
• SMILES: O(C)c1ccc(cc1)/C=C/C(C)(C)C(=O)N
• Title of publication: Ruthenium-Catalyzed Heck-Type Alkenylation of Alkyl Bromides.
• Authors of publication: Muñoz-Molina, José María; Pérez, Pedro J
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2019
• Journal volume: 84
• Journal issue: 12
• Pages of publication: 8289 - 8296
• a: 20.541 ± 0.0012 Å
• b: 5.8794 ± 0.0004 Å
• c: 10.1091 ± 0.0006 Å
• α: 90°
• β: 99.746 ± 0.003°
• γ: 90°
• Cell volume: 1203.24 ± 0.13 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0711
• Residual factor for significantly intense reflections: 0.0507
• Weighted residual factors for significantly intense reflections: 0.1341
• Weighted residual factors for all reflections included in the refinement: 0.1464
• Goodness-of-fit parameter for all reflections included in the refinement: 1.068
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No