Information card for entry 2223022

Structure parameters

• Chemical name: 1-Methoxy-3-<i>o</i>-tolylbicyclo[2.2.2]oct-5-ene-2,2-dicarbonitrile
• Formula: C18 H18 N2 O
• Calculated formula: C18 H18 N2 O
• SMILES: c1(c(cccc1)C)[C@@H]1C([C@@]2(C=C[C@H]1CC2)OC)(C#N)C#N.c1(c(cccc1)C)[C@H]1C([C@]2(C=C[C@@H]1CC2)OC)(C#N)C#N
• Title of publication: 1-Methoxy-3-<i>o</i>-tolylbicyclo[2.2.2]oct-5-ene-2,2-dicarbonitrile
• Authors of publication: Büyükgüngör, Orhan; Yavuz, Serkan; Odabaşoğlu, Mustafa; Pamir, Özgür; Yıldırır, Yılmaz
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2009
• Journal volume: 65
• Journal issue: 9
• Pages of publication: o2208
• a: 7.5922 ± 0.0006 Å
• b: 9.5026 ± 0.0008 Å
• c: 11.5584 ± 0.0009 Å
• α: 91.201 ± 0.007°
• β: 107.206 ± 0.006°
• γ: 110.856 ± 0.006°
• Cell volume: 736.89 ± 0.11 ų
• Cell temperature: 296 K
• Ambient diffraction temperature: 296 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: 0.0515
• Residual factor for significantly intense reflections: 0.0409
• Weighted residual factors for significantly intense reflections: 0.1021
• Weighted residual factors for all reflections included in the refinement: 0.1078
• Goodness-of-fit parameter for all reflections included in the refinement: 1.045
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes