Information card for entry 2230021

Structure parameters

• Chemical name: 2-(4-Methoxybenzyl)-4,6-diphenyl-2,5-diazabicyclo[2.2.2]oct-5-en-3-one
• Formula: C26 H24 N2 O2
• Calculated formula: C26 H24 N2 O2
• SMILES: [C@@H]12N(C(=O)[C@@](N=C1c1ccccc1)(CC2)c1ccccc1)Cc1ccc(cc1)OC.[C@H]12N(C(=O)[C@](N=C1c1ccccc1)(CC2)c1ccccc1)Cc1ccc(cc1)OC
• Title of publication: 2-(4-Methoxybenzyl)-4,6-diphenyl-2,5-diazabicyclo[2.2.2]oct-5-en-3-one
• Authors of publication: Alen, Jo; Dobrzańska, Liliana; Van Meervelt, Luc; De Borggraeve, Wim M.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 5
• Pages of publication: o1070 - o1071
• a: 6.277 ± 0.0001 Å
• b: 11.5684 ± 0.0002 Å
• c: 14.1443 ± 0.0002 Å
• α: 85.497 ± 0.001°
• β: 89.9 ± 0.001°
• γ: 76.144 ± 0.001°
• Cell volume: 993.97 ± 0.03 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.047
• Residual factor for significantly intense reflections: 0.0391
• Weighted residual factors for significantly intense reflections: 0.099
• Weighted residual factors for all reflections included in the refinement: 0.1049
• Goodness-of-fit parameter for all reflections included in the refinement: 1.049
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes