Information card for entry 4126204

Structure parameters

• Formula: C13 H15 F I N O
• Calculated formula: C13 H15 F I N O
• SMILES: c1cc(ccc1C(=O)NC1CCC(CC1)I)F
• Title of publication: Nickel-Catalyzed C-Alkylation of Nitroalkanes with Unactivated Alkyl Iodides.
• Authors of publication: Rezazadeh, Sina; Devannah, Vijayarajan; Watson, Donald A.
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2017
• a: 15.4052 ± 0.0004 Å
• b: 9.1917 ± 0.0002 Å
• c: 9.8522 ± 0.0003 Å
• α: 90°
• β: 104.873 ± 0.002°
• γ: 90°
• Cell volume: 1348.33 ± 0.06 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 2 K
• Number of distinct elements: 6
• 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: 0.0596
• Residual factor for significantly intense reflections: 0.0522
• Weighted residual factors for significantly intense reflections: 0.1543
• Weighted residual factors for all reflections included in the refinement: 0.16
• Goodness-of-fit parameter for all reflections included in the refinement: 1.122
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No