Information card for entry 7158820

Structure parameters

• Formula: C21 H19 N O4
• Calculated formula: C21 H19 N O4
• SMILES: C1(=O)C=CC2(C=C1)C(=C(C(=O)N2C)C(=C(C)\O)\C(=O)C)c1ccccc1
• 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: 8.7602 ± 0.0018 Å
• b: 10.6 ± 0.002 Å
• c: 10.571 ± 0.002 Å
• α: 90°
• β: 111.369 ± 0.006°
• γ: 90°
• Cell volume: 914.1 ± 0.3 ų
• Cell temperature: 294 ± 2 K
• Ambient diffraction temperature: 294 ± 2 K
• Number of distinct elements: 4
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.1197
• Residual factor for significantly intense reflections: 0.0534
• Weighted residual factors for significantly intense reflections: 0.1244
• Weighted residual factors for all reflections included in the refinement: 0.1511
• Goodness-of-fit parameter for all reflections included in the refinement: 0.986
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No