Information card for entry 4032281

Structure parameters

• Formula: C37 H30 N2 O
• Calculated formula: C37 H30 N2 O
• SMILES: o1c(c2ccccc2)c2c(c1c1ccccc1)CN(c1ccccc1)CN(c1ccccc1)C2c1ccccc1
• Title of publication: Gold-Catalyzed Tandem Dual Heterocyclization of Enynones with 1,3,5-Triazines: Bicyclic Furan Synthesis and Mechanistic Insights.
• Authors of publication: Zheng, Yang; Chi, Yongjian; Bao, Ming; Qiu, Lihua; Xu, Xinfang
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2017
• Journal volume: 82
• Journal issue: 4
• Pages of publication: 2129 - 2135
• a: 7.8935 ± 0.0007 Å
• b: 10.8422 ± 0.001 Å
• c: 17.1058 ± 0.0014 Å
• α: 101.808 ± 0.007°
• β: 95.419 ± 0.007°
• γ: 101.351 ± 0.008°
• Cell volume: 1391 ± 0.2 ų
• Cell temperature: 213.5 ± 0.1 K
• Ambient diffraction temperature: 213.5 ± 0.1 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: 0.082
• Residual factor for significantly intense reflections: 0.0501
• Weighted residual factors for significantly intense reflections: 0.1018
• Weighted residual factors for all reflections included in the refinement: 0.1205
• Goodness-of-fit parameter for all reflections included in the refinement: 1.036
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No