Information card for entry 7061251

Structure parameters

• Formula: C19 H11 Cl F N O S
• Calculated formula: C19 H11 Cl F N O S
• Title of publication: Oxidative [3+2]-annulation of nitroalkenes and azolium ylides in the presence of Cu(ii): efficient synthesis of [5,5]-annulated N-fused heterocycles
• Authors of publication: Motornov, Vladimir A.; Tabolin, Andrey A.; Ioffe, Sema L.
• Journal of publication: New Journal of Chemistry
• Year of publication: 2022
• Journal volume: 46
• Journal issue: 9
• Pages of publication: 4134 - 4141
• a: 11.9876 ± 0.0012 Å
• b: 10.8264 ± 0.0011 Å
• c: 13.1607 ± 0.0014 Å
• α: 90°
• β: 108.645 ± 0.003°
• γ: 90°
• Cell volume: 1618.4 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 7
• 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: 0.0958
• Residual factor for significantly intense reflections: 0.0674
• Weighted residual factors for significantly intense reflections: 0.1647
• Weighted residual factors for all reflections included in the refinement: 0.1837
• Goodness-of-fit parameter for all reflections included in the refinement: 1.081
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No