Information card for entry 4023043

Structure parameters

• Formula: C10 H8 F3 N O
• Calculated formula: C10 H8 F3 N O
• SMILES: FC(F)(F)C(=O)N1c2ccccc2CC1
• Title of publication: One-Pot Cyclization of 2-Aminophenethyl Alcohols: A Novel and Direct Approach to the Synthesis of N-Acyl Indolines
• Authors of publication: Zengxue Wang; Wen Wan; Haizhen Jiang; Jian Hao
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2007
• Journal volume: 72
• Pages of publication: 9364 - 9367
• a: 6.5694 ± 0.0019 Å
• b: 7.825 ± 0.002 Å
• c: 9.863 ± 0.003 Å
• α: 76.478 ± 0.004°
• β: 78.156 ± 0.004°
• γ: 82.191 ± 0.004°
• Cell volume: 480.4 ± 0.2 ų
• Cell temperature: 273 ± 2 K
• Ambient diffraction temperature: 273 ± 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: 0.1087
• Residual factor for significantly intense reflections: 0.0553
• Weighted residual factors for significantly intense reflections: 0.1334
• Weighted residual factors for all reflections included in the refinement: 0.159
• Goodness-of-fit parameter for all reflections included in the refinement: 1.033
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No