Information card for entry 1558466

Structure parameters

• Formula: C17 H17 N O2
• Calculated formula: C17 H17 N O2
• SMILES: OC(=O)C(CC)c1cc2c(n(c3c2cccc3)C)cc1
• Title of publication: Deoxygenative α-Alkylation and α-Arylation of 1,2-Dicarbonyls
• Authors of publication: Jin, Shengfei; Dang, Hang T.; Haug, Graham C.; Nguyen, Viet D.; Arman, Hadi; Larionov, Oleg V.
• Journal of publication: Chemical Science
• Year of publication: 2020
• a: 23.0271 ± 0.0003 Å
• b: 5.7175 ± 0.0001 Å
• c: 20.879 ± 0.0004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2748.88 ± 0.08 ų
• Cell temperature: 100 ± 0.1 K
• Ambient diffraction temperature: 100 ± 0.1 K
• Number of distinct elements: 4
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for all reflections: 0.0596
• Residual factor for significantly intense reflections: 0.0565
• Weighted residual factors for significantly intense reflections: 0.1278
• Weighted residual factors for all reflections included in the refinement: 0.1298
• Goodness-of-fit parameter for all reflections included in the refinement: 1.079
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No