Information card for entry 4517482

Structure parameters

• Formula: C18 H14 F N O
• Calculated formula: C18 H14 F N O
• SMILES: Fc1cc([nH]c(=O)c1c1ccccc1)Cc1ccccc1
• Title of publication: Alkynyl Triazenes as Fluoroalkyne Surrogates: Regioselective Access to 4-Fluoro-2-pyridones by a Rh(III)-Catalyzed C‒H Activation‒Lossen Rearrangement‒Wallach Reaction
• Authors of publication: Tan, Jin-Fay; Bormann, Carl Thomas; Severin, Kay; Cramer, Nicolai
• Journal of publication: ACS Catalysis
• Year of publication: 2020
• Journal volume: 10
• Journal issue: 6
• Pages of publication: 3790 - 3796
• a: 10.2367 ± 0.0003 Å
• b: 11.4102 ± 0.0004 Å
• c: 13.7829 ± 0.0005 Å
• α: 109.851 ± 0.003°
• β: 92.169 ± 0.003°
• γ: 112.466 ± 0.003°
• Cell volume: 1373.04 ± 0.1 ų
• Cell temperature: 140 ± 0.11 K
• Ambient diffraction temperature: 140 ± 0.11 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: 0.0443
• Residual factor for significantly intense reflections: 0.0405
• Weighted residual factors for significantly intense reflections: 0.1127
• Weighted residual factors for all reflections included in the refinement: 0.1177
• Goodness-of-fit parameter for all reflections included in the refinement: 1.023
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No