Information card for entry 7127488

Structure parameters

• Chemical name: cyx
• Formula: C23 H18 Cl N3 O
• Calculated formula: C23 H18 Cl N3 O
• SMILES: Clc1cc2c(n(c3ncccn3)c(c2C)C(=O)/C=C(/c2ccccc2)C)cc1
• Title of publication: Rh(iii)-Catalyzed acylation of heteroarenes with cyclobutenones via C-H/C-C bond activation.
• Authors of publication: Cui, Yixin; Bai, Dachang; Liu, Bingxian; Chang, Junbiao; Li, Xingwei
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2020
• Journal volume: 56
• Journal issue: 100
• Pages of publication: 15631 - 15634
• a: 18.3148 ± 0.0003 Å
• b: 7.58 ± 0.0001 Å
• c: 27.7096 ± 0.0005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3846.82 ± 0.11 ų
• Cell temperature: 292.9 ± 0.1 K
• Ambient diffraction temperature: 292.9 ± 0.1 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: 0.092
• Residual factor for significantly intense reflections: 0.0869
• Weighted residual factors for significantly intense reflections: 0.2393
• Weighted residual factors for all reflections included in the refinement: 0.2446
• Goodness-of-fit parameter for all reflections included in the refinement: 1.0363
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No