Information card for entry 7156834

Structure parameters

• Formula: C15 H15 N O6
• Calculated formula: C15 H15 N O6
• Title of publication: Phosphine-catalyzed dearomative (3 + 2) annulation of 2-nitrobenzofurans and nitrobenzothiophenes with allenoates.
• Authors of publication: Zhao, Jian-Qiang; Yang, Lei; You, Yong; Wang, Zhen-Hua; Xie, Ke-Xin; Zhang, Xiao-Mei; Xu, Xiao-Ying; Yuan, Wei-Cheng
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2019
• Journal volume: 17
• Journal issue: 21
• Pages of publication: 5294 - 5304
• a: 6.9301 ± 0.0003 Å
• b: 12.5301 ± 0.0007 Å
• c: 17.0571 ± 0.001 Å
• α: 85.888 ± 0.005°
• β: 88.194 ± 0.004°
• γ: 79.004 ± 0.004°
• Cell volume: 1449.97 ± 0.13 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: 0.0633
• Residual factor for significantly intense reflections: 0.0496
• Weighted residual factors for significantly intense reflections: 0.1333
• Weighted residual factors for all reflections included in the refinement: 0.148
• Goodness-of-fit parameter for all reflections included in the refinement: 1.039
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No