Information card for entry 4029971

Structure parameters

• Formula: C21 H17 N O2
• Calculated formula: C21 H17 N O2
• SMILES: C(=O)(c1cncc(c1)C(=O)c1ccc(C)cc1)c1ccc(C)cc1
• Title of publication: Domino reactions involving the branched C-N and c═c cleavage of enaminones toward pyridines synthesis.
• Authors of publication: Wan, Jie-Ping; Zhou, Youyi; Cao, Shuo
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2014
• Journal volume: 79
• Journal issue: 20
• Pages of publication: 9872 - 9877
• a: 19.928 ± 0.004 Å
• b: 6.3285 ± 0.0013 Å
• c: 13.209 ± 0.003 Å
• α: 90°
• β: 91.27 ± 0.03°
• γ: 90°
• Cell volume: 1665.4 ± 0.6 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 2 K
• Number of distinct elements: 4
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0592
• Residual factor for significantly intense reflections: 0.0372
• Weighted residual factors for significantly intense reflections: 0.0904
• Weighted residual factors for all reflections included in the refinement: 0.108
• Goodness-of-fit parameter for all reflections included in the refinement: 1.134
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No