Information card for entry 4034036

Structure parameters

• Formula: C10 H8 Cl F2 N O2
• Calculated formula: C10 H8 Cl F2 N O2
• SMILES: Clc1ccc(NC(=O)C(F)(F)C(=O)C)cc1
• Title of publication: Chemoselective Mono- and Difluorination of 1,3-Dicarbonyl Compounds.
• Authors of publication: Tang, Lin; Yang, Zhen; Jiao, Jingchao; Cui, Ying; Zou, Guodong; Zhou, Qiuju; Zhou, Yuqiang; Rao, Weihao; Ma, Xiantao
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2019
• Journal volume: 84
• Journal issue: 16
• Pages of publication: 10449 - 10458
• a: 11.454 ± 0.002 Å
• b: 9.9349 ± 0.0019 Å
• c: 9.8667 ± 0.0017 Å
• α: 90°
• β: 98.818 ± 0.007°
• γ: 90°
• Cell volume: 1109.5 ± 0.3 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 2 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: 0.0544
• Residual factor for significantly intense reflections: 0.0468
• Weighted residual factors for significantly intense reflections: 0.1357
• Weighted residual factors for all reflections included in the refinement: 0.1452
• Goodness-of-fit parameter for all reflections included in the refinement: 1.042
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No