Information card for entry 1552965

Structure parameters

• Formula: C18 H14 O3
• Calculated formula: C18 H14 O3
• Title of publication: Sequential carboxylation/intramolecular cyclization reaction of o-alkynyl acetophenone with CO2
• Authors of publication: Zhang, Wen-Zhen; Shi, Ling-Long; Liu, Chuang; Yang, Xu-Tong; Wang, Yan-Bo; Luo, Yi; Lu, Xiao-Bing
• Journal of publication: Organic Chemistry Frontiers
• Year of publication: 2014
• Journal volume: 1
• Journal issue: 3
• Pages of publication: 275
• a: 8.0584 ± 0.001 Å
• b: 13.7851 ± 0.0014 Å
• c: 14.5897 ± 0.0016 Å
• α: 107.134 ± 0.007°
• β: 105.844 ± 0.008°
• γ: 103.626 ± 0.008°
• Cell volume: 1399.1 ± 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: 0.112
• Residual factor for significantly intense reflections: 0.0563
• Weighted residual factors for significantly intense reflections: 0.1483
• Weighted residual factors for all reflections included in the refinement: 0.1806
• Goodness-of-fit parameter for all reflections included in the refinement: 1.02
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No