Information card for entry 7159678

Structure parameters

• Formula: C21 H17 N O3
• Calculated formula: C21 H17 N O3
• SMILES: o1c(c(c2c(=O)[nH]c(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: 6.9547 ± 0.0006 Å
• b: 19.975 ± 0.002 Å
• c: 12.2707 ± 0.0014 Å
• α: 90°
• β: 90.477 ± 0.004°
• γ: 90°
• Cell volume: 1704.6 ± 0.3 ų
• Cell temperature: 300 K
• Ambient diffraction temperature: 300 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.1343
• Residual factor for significantly intense reflections: 0.0549
• Weighted residual factors for significantly intense reflections: 0.1119
• Weighted residual factors for all reflections included in the refinement: 0.143
• Goodness-of-fit parameter for all reflections included in the refinement: 1.022
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No