Information card for entry 1554425

Structure parameters

• Formula: C18 H16 Br F O2
• Calculated formula: C18 H16 Br F O2
• Title of publication: Catalytic enantioselective synthesis of cyclopropanes featuring vicinal all-carbon quaternary stereocenters with a CH2F group; study of the influence of C‒F⋯H‒N interactions on reactivity
• Authors of publication: Cao, Zhong-Yan; Wang, Wenmin; Liao, Kui; Wang, Xiaoming; Zhou, Jian; Ma, Jing
• Journal of publication: Organic Chemistry Frontiers
• Year of publication: 2018
• Journal volume: 5
• Journal issue: 20
• Pages of publication: 2960
• a: 6.6841 ± 0.0006 Å
• b: 8.7074 ± 0.0008 Å
• c: 14.4482 ± 0.0013 Å
• α: 87.391 ± 0.003°
• β: 81.591 ± 0.002°
• γ: 78.532 ± 0.003°
• Cell volume: 815.14 ± 0.13 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• Space group number: 1
• Hermann-Mauguin space group symbol: P 1
• Hall space group symbol: P 1
• Residual factor for all reflections: 0.0577
• Residual factor for significantly intense reflections: 0.0518
• Weighted residual factors for significantly intense reflections: 0.1409
• Weighted residual factors for all reflections included in the refinement: 0.1463
• Goodness-of-fit parameter for all reflections included in the refinement: 1.065
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No