Information card for entry 7151005

Structure parameters

• Formula: C21 H15 N5 O2
• Calculated formula: C21 H15 N5 O2
• SMILES: N#CC1([C@@H]([C@H](N(=O)=O)[C@H](C(=C1N)C#N)c1ccccc1)c1ccccc1)C#N.N#CC1([C@H]([C@@H](N(=O)=O)[C@@H](C(=C1N)C#N)c1ccccc1)c1ccccc1)C#N
• Title of publication: A convenient three-component reaction leading to the synthesis of polysubstituted cyclohexene derivatives
• Authors of publication: Guan, Xiao-Yang; Shi, Min
• Journal of publication: Organic & Biomolecular Chemistry
• Year of publication: 2008
• Journal volume: 6
• Journal issue: 19
• Pages of publication: 3616 - 3620
• a: 13.2254 ± 0.0013 Å
• b: 11.3377 ± 0.0012 Å
• c: 14.1441 ± 0.0015 Å
• α: 90°
• β: 117.874 ± 0.002°
• γ: 90°
• Cell volume: 1874.8 ± 0.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0884
• Residual factor for significantly intense reflections: 0.0561
• Weighted residual factors for significantly intense reflections: 0.1011
• Weighted residual factors for all reflections included in the refinement: 0.1131
• Goodness-of-fit parameter for all reflections included in the refinement: 0.993
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No