Information card for entry 4034225

Structure parameters

• Formula: C16 H20 Br N O3
• Calculated formula: C16 H20 Br N O3
• SMILES: Brc1ccc(c(c1)CC(=O)N1CCCC1)CCC(=O)OC
• Title of publication: Ruthenium(II)-Catalyzed Distal Weak O-Coordinating C-H Alkylation of Arylacetamides with Alkenes: Combined Experimental and DFT Studies.
• Authors of publication: Sivasakthikumaran, Ramakrishnan; Jambu, Subramanian; Jeganmohan, Masilamani
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2019
• Journal volume: 84
• Journal issue: 7
• Pages of publication: 3977 - 3989
• a: 13.033 ± 0.0007 Å
• b: 15.1328 ± 0.0008 Å
• c: 7.9409 ± 0.0003 Å
• α: 90°
• β: 98.674 ± 0.002°
• γ: 90°
• Cell volume: 1548.24 ± 0.13 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296.15 K
• Number of distinct elements: 5
• 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: 0.0676
• Residual factor for significantly intense reflections: 0.0385
• Weighted residual factors for significantly intense reflections: 0.0981
• Weighted residual factors for all reflections included in the refinement: 0.1109
• Goodness-of-fit parameter for all reflections included in the refinement: 0.982
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No