Information card for entry 1555433

Structure parameters

• Formula: C19 H18 F3 N O2 S
• Calculated formula: C19 H18 F3 N O2 S
• SMILES: S(=O)(=O)(NCc1cccc2CCC(=Cc12)C(F)(F)F)c1ccc(cc1)C
• Title of publication: Copper(I)-Catalyzed Intramolecular Trifluoromethylation of Methylenecyclopropanes.
• Authors of publication: Zhu, Zi-Zhong; Chen, Kai; Yu, Liu-Zhu; Tang, Xiang-Ying; Shi, Min
• Journal of publication: Organic letters
• Year of publication: 2015
• Journal volume: 17
• Journal issue: 24
• Pages of publication: 5994 - 5997
• a: 8.9711 ± 0.0012 Å
• b: 9.9056 ± 0.0012 Å
• c: 10.1296 ± 0.0013 Å
• α: 90°
• β: 94.135 ± 0.003°
• γ: 90°
• Cell volume: 897.8 ± 0.2 ų
• Cell temperature: 130 K
• Ambient diffraction temperature: 130 K
• Number of distinct elements: 6
• Space group number: 7
• Hermann-Mauguin space group symbol: P 1 c 1
• Hall space group symbol: P -2yc
• Residual factor for all reflections: 0.0846
• Residual factor for significantly intense reflections: 0.0743
• Weighted residual factors for significantly intense reflections: 0.1954
• Weighted residual factors for all reflections included in the refinement: 0.209
• Goodness-of-fit parameter for all reflections included in the refinement: 1.02
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No