Information card for entry 7061252

Structure parameters

• Formula: C24 H16 Cl F N2 O
• Calculated formula: C24 H16 Cl F N2 O
• SMILES: Clc1ccc(c2c(n3N(c4c(c3c2F)cccc4)C)C(=O)c2ccccc2)cc1
• 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: 27.2572 ± 0.0012 Å
• b: 10.8688 ± 0.0005 Å
• c: 13.4118 ± 0.0006 Å
• α: 90°
• β: 109.945 ± 0.002°
• γ: 90°
• Cell volume: 3735 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0619
• Residual factor for significantly intense reflections: 0.0434
• Weighted residual factors for significantly intense reflections: 0.0995
• Weighted residual factors for all reflections included in the refinement: 0.1105
• Goodness-of-fit parameter for all reflections included in the refinement: 1.035
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No