Information card for entry 7123625

Structure parameters

• Formula: C19 H12 Cl N O3
• Calculated formula: C19 H12 Cl N O3
• 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: 7.1186 ± 0.0006 Å
• b: 19.2065 ± 0.0017 Å
• c: 21.5744 ± 0.0019 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2949.7 ± 0.4 ų
• Cell temperature: 90 K
• Ambient diffraction temperature: 90 K
• Number of distinct elements: 5
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0342
• Residual factor for significantly intense reflections: 0.0294
• Weighted residual factors for significantly intense reflections: 0.0797
• Weighted residual factors for all reflections included in the refinement: 0.0829
• Goodness-of-fit parameter for all reflections included in the refinement: 1.031
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No