Information card for entry 2236595

Structure parameters

• Chemical name: 5-Amino-3-ethoxy-1,8,8-trimethyl-2-azabicyclo[2.2.2]octa-2,5-diene-4,6-dicarbonitrile
• Formula: C14 H18 N4 O
• Calculated formula: C14 H18 N4 O
• SMILES: O(C1=N[C@@]2(C(=C(N)[C@]1(C(C2)(C)C)C#N)C#N)C)CC.O(C1=N[C@]2(C(=C(N)[C@@]1(C(C2)(C)C)C#N)C#N)C)CC
• Title of publication: 5-Amino-3-ethoxy-1,8,8-trimethyl-2-azabicyclo[2.2.2]octa-2,5-diene-4,6-dicarbonitrile
• Authors of publication: Chantrapromma, Suchada; Suwunwong, Thitipone; Ruanwas, Pumsak; Boonnak, Nawong; Fun, Hoong-Kun
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2012
• Journal volume: 68
• Journal issue: 9
• Pages of publication: o2606 - o2607
• a: 9.1115 ± 0.0001 Å
• b: 12.4407 ± 0.0002 Å
• c: 13.4945 ± 0.0002 Å
• α: 62.945 ± 0.001°
• β: 85.382 ± 0.001°
• γ: 89.339 ± 0.001°
• Cell volume: 1357.29 ± 0.04 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 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: 0.0627
• Residual factor for significantly intense reflections: 0.0474
• Weighted residual factors for significantly intense reflections: 0.101
• Weighted residual factors for all reflections included in the refinement: 0.1088
• Goodness-of-fit parameter for all reflections included in the refinement: 1.048
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes