Information card for entry 4025394

Structure parameters

• Formula: C14 H19 N3 O
• Calculated formula: C14 H19 N3 O
• SMILES: N1C(=O)[C@@H]2C(=C([C@@]31CCC[C@@H]3[C@H]2C(C)C)C#N)N.N1C(=O)[C@H]2C(=C([C@]31CCC[C@H]3[C@@H]2C(C)C)C#N)N
• Title of publication: Four-Component Domino Reaction Providing an Easy Access to Multifunctionalized Tricyclo[6.2.2.01,6]dodecane Derivatives
• Authors of publication: Bo Jiang; Chao Li; Feng Shi; Shu-Jiang Tu; Parminder Kaur; Walter Wever; Guigen Li
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2010
• Journal volume: 75
• Pages of publication: 2962 - 2965
• a: 10.986 ± 0.0011 Å
• b: 8.3694 ± 0.0009 Å
• c: 15.2879 ± 0.0016 Å
• α: 90°
• β: 109.077 ± 0.001°
• γ: 90°
• Cell volume: 1328.5 ± 0.2 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 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: 0.1063
• Residual factor for significantly intense reflections: 0.0627
• Weighted residual factors for significantly intense reflections: 0.1745
• Weighted residual factors for all reflections included in the refinement: 0.193
• Goodness-of-fit parameter for all reflections included in the refinement: 1.07
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No