Information card for entry 7159677

Structure parameters

• Formula: C21 H16 O4
• Calculated formula: C21 H16 O4
• SMILES: o1c(c(c2c(=O)oc(cc12)C)c1c(O)cccc1)Cc1ccccc1
• 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: 8.46 ± 0.007 Å
• b: 11.802 ± 0.009 Å
• c: 17.491 ± 0.014 Å
• α: 79.66 ± 0.01°
• β: 83.815 ± 0.011°
• γ: 89.445 ± 0.011°
• Cell volume: 1708 ± 2 ų
• Cell temperature: 300 K
• Ambient diffraction temperature: 300 K
• Number of distinct elements: 3
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1211
• Residual factor for significantly intense reflections: 0.0545
• Weighted residual factors for significantly intense reflections: 0.118
• Weighted residual factors for all reflections included in the refinement: 0.1415
• Goodness-of-fit parameter for all reflections included in the refinement: 0.995
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No