Information card for entry 7158577

Structure parameters

• Formula: C17 H12 O4
• Calculated formula: C17 H12 O4
• SMILES: OC1=C(c2ccccc2)C(=O)c2c(C1=O)cc(OC)cc2
• Title of publication: The seven-step, one-pot regioselective synthesis of biologically important 3-aryllawsones: scope and applications.
• Authors of publication: Krishna, Anugam V.; Ramachary, Dhevalapally B.
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2022
• Journal volume: 20
• Journal issue: 19
• Pages of publication: 3948 - 3954
• a: 10.4584 ± 0.0004 Å
• b: 3.9248 ± 0.0002 Å
• c: 31.2078 ± 0.0013 Å
• α: 90°
• β: 95.455 ± 0.004°
• γ: 90°
• Cell volume: 1275.19 ± 0.1 ų
• Cell temperature: 298 ± 0.7 K
• Ambient diffraction temperature: 298 ± 0.7 K
• Number of distinct elements: 3
• 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: 0.0738
• Residual factor for significantly intense reflections: 0.0493
• Weighted residual factors for significantly intense reflections: 0.1259
• Weighted residual factors for all reflections included in the refinement: 0.1474
• Goodness-of-fit parameter for all reflections included in the refinement: 1.026
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No