Information card for entry 7132080

Structure parameters

• Formula: C18 H16 F2 N2 O2 S
• Calculated formula: C18 H16 F2 N2 O2 S
• SMILES: S(=O)(=O)(C(F)(F)[C@@H]([C@@H](C=N)C#N)Cc1ccccc1)c1ccccc1.S(=O)(=O)(C(F)(F)[C@H]([C@H](C=N)C#N)Cc1ccccc1)c1ccccc1
• 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: 11.4509 ± 0.0002 Å
• b: 11.4766 ± 0.0003 Å
• c: 14.0514 ± 0.0003 Å
• α: 76.07 ± 0.001°
• β: 88.994 ± 0.001°
• γ: 82.26 ± 0.001°
• Cell volume: 1775.75 ± 0.07 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 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: 0.0806
• Residual factor for significantly intense reflections: 0.0762
• Weighted residual factors for significantly intense reflections: 0.1938
• Weighted residual factors for all reflections included in the refinement: 0.2037
• Goodness-of-fit parameter for all reflections included in the refinement: 1.078
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No