Information card for entry 4035771

Structure parameters

• Formula: C13 H11 Cl F2 N2 O3
• Calculated formula: C13 H11 Cl F2 N2 O3
• SMILES: Clc1ncc(cc1)c1oc(cn1)CC(F)(F)C(=O)OCC
• Title of publication: Palladium-Catalyzed Cascade Difluoroalkylation/Cyclization of N-Propargylamides: Synthesis of Oxazoles and Oxazolines.
• Authors of publication: Ma, Jun-Wei; Wang, Qiang; Wang, Xin-Gang; Liang, Yong-Min
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2018
• Journal volume: 83
• Journal issue: 21
• Pages of publication: 13296 - 13307
• a: 6.1733 ± 0.0005 Å
• b: 8.5095 ± 0.001 Å
• c: 14.0773 ± 0.0018 Å
• α: 92.458 ± 0.01°
• β: 99.125 ± 0.009°
• γ: 104.26 ± 0.009°
• Cell volume: 705.05 ± 0.14 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 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: 0.1006
• Residual factor for significantly intense reflections: 0.0934
• Weighted residual factors for significantly intense reflections: 0.2842
• Weighted residual factors for all reflections included in the refinement: 0.315
• Goodness-of-fit parameter for all reflections included in the refinement: 1.292
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No