Information card for entry 1555330

Structure parameters

• Formula: C21 H15 F3 N2
• Calculated formula: C21 H15 F3 N2
• SMILES: c12cc(ccc1CC(c1cccn1C2)c1ccc(cc1)C#N)C(F)(F)F
• Title of publication: Benzoic Acid Catalyzed Annulations of α-Amino Acids and Aromatic Aldehydes Containing an ortho-Michael Acceptor: Access to 2,5-Dihydro-1H-benzo[c]azepines and 10,11-Dihydro-5H-benzo[e]pyrrolo[1,2-a]azepines.
• Authors of publication: Tang, Mi; Tong, Lingfeng; Ju, Lei; Zhai, Wanwan; Hu, Yang; Yu, Xinhong
• Journal of publication: Organic letters
• Year of publication: 2015
• Journal volume: 17
• Journal issue: 21
• Pages of publication: 5180 - 5183
• a: 19.794 ± 0.004 Å
• b: 11.828 ± 0.002 Å
• c: 7.3236 ± 0.0015 Å
• α: 90°
• β: 91.476 ± 0.005°
• γ: 90°
• Cell volume: 1714.1 ± 0.6 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 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: 0.1182
• Residual factor for significantly intense reflections: 0.0606
• Weighted residual factors for significantly intense reflections: 0.1366
• Weighted residual factors for all reflections included in the refinement: 0.1647
• Goodness-of-fit parameter for all reflections included in the refinement: 1.022
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No