Information card for entry 7158818

Structure parameters

• Formula: C27 H31 N O4
• Calculated formula: C27 H31 N O4
• SMILES: C12(C(=C(C(=O)N2C)C(C(=O)C(C)(C)C)C(=O)C(C)(C)C)c2ccccc2)C=CC(=O)C=C1
• Title of publication: Copper(II)-Catalyzed Oxidative ipso-Annulation of N-Arylpropiolamides and Biaryl Ynones with 1,3-Diketones: Construction of Diketoalkyl Spiro-trienones
• Authors of publication: Chada, Raji Reddy; Kolgave, Dattahari H.; Ajaykumar, Uprety; Ramesh, Remya
• Journal of publication: Organic & Biomolecular Chemistry
• Year of publication: 2022
• a: 10.0686 ± 0.0007 Å
• b: 10.3684 ± 0.0007 Å
• c: 12.3317 ± 0.0008 Å
• α: 72.123 ± 0.002°
• β: 80.904 ± 0.002°
• γ: 87.167 ± 0.002°
• Cell volume: 1209.81 ± 0.14 ų
• Cell temperature: 294 ± 2 K
• Ambient diffraction temperature: 294 ± 2 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: 0.0927
• Residual factor for significantly intense reflections: 0.0517
• Weighted residual factors for significantly intense reflections: 0.117
• Weighted residual factors for all reflections included in the refinement: 0.1382
• Goodness-of-fit parameter for all reflections included in the refinement: 0.964
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No