Information card for entry 1550378

Structure parameters

• Formula: C27 H23 N O2
• Calculated formula: C27 H23 N O2
• SMILES: O1Cc2c(c(Cn3c4ccccc4c(c3)C=O)cc(c2C1)c1ccccc1)C(=C)C
• Title of publication: Benzene Construction via Pd-catalyzed Cyclization of 2,7-Alkadiynylic Carbonates in the Presence of Alkynes
• Authors of publication: Zhang, Yuchen; Wu, Wangteng; Fu, Chunling; Huang, Xin; Ma, Shengming
• Journal of publication: Chemical Science
• Year of publication: 2019
• a: 37.682 ± 0.004 Å
• b: 6.9971 ± 0.0004 Å
• c: 15.2009 ± 0.0009 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4007.9 ± 0.5 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 K
• Number of distinct elements: 4
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0937
• Residual factor for significantly intense reflections: 0.0717
• Weighted residual factors for significantly intense reflections: 0.1322
• Weighted residual factors for all reflections included in the refinement: 0.144
• Goodness-of-fit parameter for all reflections included in the refinement: 1.137
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No