Information card for entry 2243745

Structure parameters

• Chemical name: <i>trans</i>-3,7,9,9-Tetramethyl-10-(prop-2-yn-1-yl)-1,2,3,4,4a,9,9a,10-octahydroacridine
• Formula: C20 H27 N
• Calculated formula: C20 H27 N
• SMILES: N1([C@H]2C[C@H](CC[C@@H]2C(c2c1ccc(c2)C)(C)C)C)CC#C
• Title of publication: Synthesis, crystal structure, Hirshfeld surface analysis and energy framework calculations of <i>trans</i>-3,7,9,9-tetramethyl-10-(prop-2-yn-1-yl)-1,2,3,4,4a,9,9a,10-octahydroacridine
• Authors of publication: Acelas, Mauricio; Dugarte-Dugarte, Analio; Romero Bohórquez, Arnold R.; Henao, José Antonio; Delgado, José Miguel; Díaz de Delgado, Graciela
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2021
• Journal volume: 77
• Journal issue: 3
• Pages of publication: 226 - 232
• a: 10.05103 ± 0.00009 Å
• b: 10.62943 ± 0.00011 Å
• c: 15.64759 ± 0.00016 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1671.74 ± 0.03 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 3
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0395
• Residual factor for significantly intense reflections: 0.0391
• Weighted residual factors for significantly intense reflections: 0.1063
• Weighted residual factors for all reflections included in the refinement: 0.1065
• Goodness-of-fit parameter for all reflections included in the refinement: 1.108
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes