Information card for entry 4517481

Structure parameters

• Formula: C21 H24 N4 O
• Calculated formula: C21 H24 N4 O
• SMILES: O=c1[nH]c(c(/N=N/N(C(C)C)C(C)C)c2c1cccc2)c1ccccc1
• 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: 9.6626 ± 0.0011 Å
• b: 10.1376 ± 0.0012 Å
• c: 11.1294 ± 0.0015 Å
• α: 97.909 ± 0.011°
• β: 105.084 ± 0.011°
• γ: 114.113 ± 0.011°
• Cell volume: 923.2 ± 0.2 ų
• Cell temperature: 100.01 ± 0.12 K
• Ambient diffraction temperature: 100.01 ± 0.12 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0974
• Residual factor for significantly intense reflections: 0.0683
• Weighted residual factors for significantly intense reflections: 0.1658
• Weighted residual factors for all reflections included in the refinement: 0.1834
• Goodness-of-fit parameter for all reflections included in the refinement: 1.06
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No