Information card for entry 7156959

Structure parameters

• Formula: C18 H13 Br N2 O
• Calculated formula: C18 H13 Br N2 O
• Title of publication: Direct synthesis of highly functionalized furans from donor-acceptor cyclopropanes via DBU-mediated ring expansion reactions.
• Authors of publication: Su, Zhenjie; Xie, Zengyang; Wang, Shan; Luo, Naili; Wang, Cunde
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2019
• Journal volume: 17
• Journal issue: 31
• Pages of publication: 7342 - 7351
• a: 6.192 ± 0.005 Å
• b: 7.311 ± 0.002 Å
• c: 16.718 ± 0.003 Å
• α: 87.67 ± 0.02°
• β: 85.16 ± 0.03°
• γ: 86.34 ± 0.02°
• Cell volume: 752.1 ± 0.7 ų
• Cell temperature: 298 K
• Ambient diffraction temperature: 298 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.077
• Residual factor for significantly intense reflections: 0.0623
• Weighted residual factors for significantly intense reflections: 0.1719
• Weighted residual factors for all reflections included in the refinement: 0.1831
• Goodness-of-fit parameter for all reflections included in the refinement: 1.042
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No