Information card for entry 7156412

Structure parameters

• Formula: C25 H17 N O2
• Calculated formula: C25 H17 N O2
• Title of publication: FeCl₃-promoted tandem 1,4-conjugate addition/6-endo-dig cyclization/oxidation of propargylamines and benzoylacetonitriles/malononitriles: direct access to functionalized 2-aryl-4H-chromenes.
• Authors of publication: He, Xinwei; Wang, Hui; Cai, Xiaoting; Li, Qianqian; Tao, Jiajia; Shang, Yongjia
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2018
• Journal volume: 16
• Journal issue: 39
• Pages of publication: 7191 - 7202
• a: 8.4187 ± 0.0014 Å
• b: 9.0328 ± 0.0014 Å
• c: 13.363 ± 0.002 Å
• α: 104.129 ± 0.002°
• β: 99.655 ± 0.002°
• γ: 103.737 ± 0.002°
• Cell volume: 929.4 ± 0.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 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: 0.0665
• Residual factor for significantly intense reflections: 0.0499
• Weighted residual factors for significantly intense reflections: 0.1308
• Weighted residual factors for all reflections included in the refinement: 0.1393
• Goodness-of-fit parameter for all reflections included in the refinement: 1.091
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No