Information card for entry 7157767

Structure parameters

• Formula: C22 H18 Br2 Cl N O3
• Calculated formula: C22 H18 Br2 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: 8.1923 ± 0.0011 Å
• b: 10.0872 ± 0.0014 Å
• c: 13.952 ± 0.002 Å
• α: 75.123 ± 0.004°
• β: 88.61 ± 0.004°
• γ: 78.866 ± 0.004°
• Cell volume: 1092.9 ± 0.3 ų
• Cell temperature: 296 K
• Ambient diffraction temperature: 296 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1293
• Residual factor for significantly intense reflections: 0.0565
• Weighted residual factors for significantly intense reflections: 0.1377
• Weighted residual factors for all reflections included in the refinement: 0.173
• Goodness-of-fit parameter for all reflections included in the refinement: 1.028
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No