Information card for entry 4035770

Structure parameters

• Formula: C15 H15 Cl F2 N2 O3
• Calculated formula: C15 H15 Cl F2 N2 O3
• SMILES: Clc1ncc(cc1)C1=NC(/C(=C/C(F)(F)C(=O)OCC)O1)(C)C
• 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: 17.4965 ± 0.0008 Å
• b: 8.3662 ± 0.0003 Å
• c: 24.4494 ± 0.0012 Å
• α: 90°
• β: 112.004 ± 0.006°
• γ: 90°
• Cell volume: 3318.2 ± 0.3 ų
• Cell temperature: 290.04 ± 0.1 K
• Ambient diffraction temperature: 290.04 ± 0.1 K
• Number of distinct elements: 6
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.073
• Residual factor for significantly intense reflections: 0.0472
• Weighted residual factors for significantly intense reflections: 0.1023
• Weighted residual factors for all reflections included in the refinement: 0.1219
• Goodness-of-fit parameter for all reflections included in the refinement: 1.062
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No