Information card for entry 7123624

Structure parameters

• Formula: C22 H16 Cl N
• Calculated formula: C22 H16 Cl N
• Title of publication: Rhodium(III)-Catalysed Carboxylate-Directed C-H Functionalizations of Isoxazoles with Alkynes
• Authors of publication: Yugandar , Somaraju; Nakamura, Hiroyuki
• Journal of publication: Chemical Communications
• Year of publication: 2019
• a: 10.8409 ± 0.0015 Å
• b: 10.0705 ± 0.0014 Å
• c: 15.263 ± 0.002 Å
• α: 90°
• β: 91.756 ± 0.002°
• γ: 90°
• Cell volume: 1665.5 ± 0.4 ų
• Cell temperature: 90 K
• Ambient diffraction temperature: 90 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0372
• Residual factor for significantly intense reflections: 0.0328
• Weighted residual factors for significantly intense reflections: 0.0955
• Weighted residual factors for all reflections included in the refinement: 0.0988
• Goodness-of-fit parameter for all reflections included in the refinement: 1.048
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No