Information card for entry 7157768

Structure parameters

• Formula: C22 H19 Br Cl N O3
• Calculated formula: C22 H19 Br Cl N O3
• Title of publication: DBU-promoted ring-opening reactions of multi-substituted donor‒acceptor cyclopropanes: access to functionalized chalcones with a quaternary carbon group
• Authors of publication: Luo, Naili; Liu, Jiamin; Wang, Shan; Wang, Cunde
• Journal of publication: Organic & Biomolecular Chemistry
• Year of publication: 2020
• Journal volume: 18
• Journal issue: 45
• Pages of publication: 9210 - 9215
• a: 15.6584 ± 0.0017 Å
• b: 7.2134 ± 0.0007 Å
• c: 19.131 ± 0.002 Å
• α: 90°
• β: 102.956 ± 0.003°
• γ: 90°
• Cell volume: 2105.8 ± 0.4 ų
• Cell temperature: 296 K
• Ambient diffraction temperature: 296 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0864
• Residual factor for significantly intense reflections: 0.0406
• Weighted residual factors for significantly intense reflections: 0.1014
• Weighted residual factors for all reflections included in the refinement: 0.1269
• Goodness-of-fit parameter for all reflections included in the refinement: 1.053
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No