Information card for entry 7156957

Structure parameters

• Formula: C18 H13 Cl N2 O
• Calculated formula: C18 H13 Cl 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: 6.3411 ± 0.0018 Å
• b: 7.109 ± 0.002 Å
• c: 16.557 ± 0.005 Å
• α: 93.165 ± 0.009°
• β: 92.574 ± 0.009°
• γ: 92.317 ± 0.01°
• Cell volume: 743.8 ± 0.4 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: 0.0709
• Residual factor for significantly intense reflections: 0.0463
• Weighted residual factors for significantly intense reflections: 0.112
• Weighted residual factors for all reflections included in the refinement: 0.1297
• Goodness-of-fit parameter for all reflections included in the refinement: 1.061
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No