Information card for entry 7225779

Structure parameters

• Formula: C17 H12 O2
• Calculated formula: C17 H12 O2
• SMILES: o1c(c2ccccc2)cc(cc1=O)c1ccccc1
• Title of publication: Carboxylative cyclization of substituted propenyl ketones using CO2: transition-metal-free synthesis of α-pyrones
• Authors of publication: Zhang, Wen-Zhen; Yang, Ming-Wang; Lu, Xiao-Bing
• Journal of publication: Green Chem.
• Year of publication: 2016
• Journal volume: 18
• Journal issue: 15
• Pages of publication: 4181
• a: 7.1649 ± 0.0011 Å
• b: 7.1976 ± 0.0011 Å
• c: 25.276 ± 0.004 Å
• α: 92.384 ± 0.003°
• β: 92.571 ± 0.003°
• γ: 90.05 ± 0.003°
• Cell volume: 1301 ± 0.3 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 3
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0921
• Residual factor for significantly intense reflections: 0.0817
• Weighted residual factors for significantly intense reflections: 0.251
• Weighted residual factors for all reflections included in the refinement: 0.2593
• Goodness-of-fit parameter for all reflections included in the refinement: 1.059
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No