Information card for entry 7132079

Structure parameters

• Formula: C18 H14 F2 N2 O3 S
• Calculated formula: C18 H14 F2 N2 O3 S
• Title of publication: Synthesis of di/trifluoromethyl cyclopropane-dicarbonitriles via [2 + 1] annulation of fluoro-based diazoethanes with (alkylidene)malononitriles
• Authors of publication: Gao, Cheng-Feng; Chen, Yue-Ji; Nie, Jing; Zhang, Fa-Guang; Cheung, Chi Wai; Ma, Jun-An
• Journal of publication: Chemical Communications
• Year of publication: 2023
• a: 17.16 ± 0.002 Å
• b: 5.2325 ± 0.0005 Å
• c: 20.233 ± 0.002 Å
• α: 90°
• β: 113.105 ± 0.004°
• γ: 90°
• Cell volume: 1671 ± 0.3 ų
• Cell temperature: 296.15 K
• Ambient diffraction temperature: 296.15 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.109
• Residual factor for significantly intense reflections: 0.0496
• Weighted residual factors for significantly intense reflections: 0.0939
• Weighted residual factors for all reflections included in the refinement: 0.1098
• Goodness-of-fit parameter for all reflections included in the refinement: 1.031
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No