Information card for entry 4035285

Structure parameters

• Formula: C11 H11 F2 N O
• Calculated formula: C11 H11 F2 N O
• SMILES: Fc1c(c(F)cc(c1)C)N1C(=O)CCC1
• Title of publication: Noncovalent Interactions of Fluorine with Amide and CH₂ Groups in N-Phenyl γ-Lactams: Covalently Identical Fluorine Atoms in Nonequivalent Chemical Environments.
• Authors of publication: Xi, Ning; Sun, Xiaohua; Li, Minxiong; Sun, Mingming; Xi, Michael A.; Zhan, Zeping; Yao, Jia; Bai, Xu; Wu, Yanjun; Liao, Min
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2018
• Journal volume: 83
• Journal issue: 19
• Pages of publication: 11586 - 11594
• a: 8.7532 ± 0.0003 Å
• b: 9.7766 ± 0.0003 Å
• c: 11.3827 ± 0.0003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 974.09 ± 0.05 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 5
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0361
• Residual factor for significantly intense reflections: 0.0327
• Weighted residual factors for significantly intense reflections: 0.0801
• Weighted residual factors for all reflections included in the refinement: 0.0827
• Goodness-of-fit parameter for all reflections included in the refinement: 1.071
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No