Information card for entry 7154279

Structure parameters

• Formula: C29 H25 N O4
• Calculated formula: C29 H25 N O4
• SMILES: c1(c(c(cc(=O)n1CCc1ccccc1)C(=O)OCC)C(=O)c1ccccc1)c1ccccc1
• Title of publication: Reaction of β-enaminones and acetylene dicarboxylates: synthesis of substituted 1,2-dihydropyridinones.
• Authors of publication: Nagaraju, Vemu; Purnachander, Dalovai; Mangina, N. S. V. M. Rao; Suresh, Surisetti; Sridhar, Balasubramanian; Karunakar, Galla V.
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2015
• Journal volume: 13
• Journal issue: 10
• Pages of publication: 3011 - 3023
• a: 8.1432 ± 0.0016 Å
• b: 15.506 ± 0.003 Å
• c: 19.315 ± 0.004 Å
• α: 90°
• β: 99.992 ± 0.003°
• γ: 90°
• Cell volume: 2401.9 ± 0.8 ų
• Cell temperature: 294 ± 2 K
• Ambient diffraction temperature: 294 ± 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: 0.0865
• Residual factor for significantly intense reflections: 0.0604
• Weighted residual factors for significantly intense reflections: 0.1685
• Weighted residual factors for all reflections included in the refinement: 0.1855
• Goodness-of-fit parameter for all reflections included in the refinement: 1.051
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No