Information card for entry 7129709

Structure parameters

• Formula: C12 H12 F2 N2 O3
• Calculated formula: C12 H12 F2 N2 O3
• Title of publication: Metal-Free Synthesis of gem-Difluorinated Heterocycles from Enaminones and Difluorocarbene Precursors
• Authors of publication: Wang, Fei; Fu , Rui; Chen, Jie; Rong, Jiaxin; Wang, Enfu; Zhang, Jian; Zhang, Zhengyu; Jiang, Yaojia
• Journal of publication: Chemical Communications
• Year of publication: 2022
• a: 7.694 ± 0.0011 Å
• b: 9.3007 ± 0.0014 Å
• c: 9.6264 ± 0.0013 Å
• α: 112.726 ± 0.005°
• β: 100.067 ± 0.005°
• γ: 90.297 ± 0.006°
• Cell volume: 623.59 ± 0.16 ų
• Cell temperature: 304 ± 2 K
• Ambient diffraction temperature: 304 ± 2 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: 0.1892
• Residual factor for significantly intense reflections: 0.166
• Weighted residual factors for significantly intense reflections: 0.4397
• Weighted residual factors for all reflections included in the refinement: 0.4786
• Goodness-of-fit parameter for all reflections included in the refinement: 2.159
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No