Information card for entry 7159679

Structure parameters

• Formula: C21 H17 N O3
• Calculated formula: C21 H17 N O3
• Title of publication: Synthesis of arene-functionalized fused heterocyclic scaffolds <i>via</i> a regioselective cascade 1,4-conjugate addition/5-<i>exo-dig</i> annulation strategy.
• Authors of publication: He, Xinwei; Wang, Demao; Liu, Yanan; Wu, Mengdi; Kong, Yangzilin; Tang, Qiang; Wang, Yiping; Fan, Chenli; Shang, Yongjia
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2023
• Journal volume: 21
• Journal issue: 46
• Pages of publication: 9159 - 9172
• a: 23.118 ± 0.012 Å
• b: 23.118 ± 0.012 Å
• c: 14.243 ± 0.009 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 7612 ± 7 ų
• Cell temperature: 300 K
• Ambient diffraction temperature: 300 K
• Number of distinct elements: 4
• Space group number: 88
• Hermann-Mauguin space group symbol: I 41/a :2
• Hall space group symbol: -I 4ad
• Residual factor for all reflections: 0.2022
• Residual factor for significantly intense reflections: 0.0862
• Weighted residual factors for significantly intense reflections: 0.1958
• Weighted residual factors for all reflections included in the refinement: 0.2671
• Goodness-of-fit parameter for all reflections included in the refinement: 1.014
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No