Information card for entry 1555550

Structure parameters

• Chemical name: 2-(trifluoromethyl)-7,8,9,9a-tetrahydrobenzo[4,5]imidazo[1,2-a]pyridin-6(5aH)-one
• Formula: C12 H9 F3 N2 O
• Calculated formula: C12 H9 F3 N2 O
• SMILES: c12C(=O)CCCc1n1c(ccc(c1)C(F)(F)F)n2
• Title of publication: Molecular Iodine-Catalyzed Aerobic α,β-Diamination of Cyclohexanones with 2-Aminopyrimidine and 2-Aminopyridines.
• Authors of publication: Nguyen, Thanh Binh; Ermolenko, Ludmila; Retailleau, Pascal; Al-Mourabit, Ali
• Journal of publication: Organic letters
• Year of publication: 2016
• Journal volume: 18
• Journal issue: 9
• Pages of publication: 2177 - 2179
• a: 9.3458 ± 0.0007 Å
• b: 13.3878 ± 0.001 Å
• c: 9.015 ± 0.0007 Å
• α: 90°
• β: 104.592 ± 0.007°
• γ: 90°
• Cell volume: 1091.57 ± 0.15 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 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: 0.0615
• Residual factor for significantly intense reflections: 0.0487
• Weighted residual factors for significantly intense reflections: 0.1413
• Weighted residual factors for all reflections included in the refinement: 0.1519
• Goodness-of-fit parameter for all reflections included in the refinement: 1.081
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No