Information card for entry 7158579

Structure parameters

• Formula: C17 H12 O3
• Calculated formula: C17 H12 O3
• SMILES: OC1=C(c2ccccc2)C(=O)c2c(ccc(c2)C)C1=O
• 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: 12.3812 ± 0.0007 Å
• b: 5.5547 ± 0.0003 Å
• c: 18.6375 ± 0.001 Å
• α: 90°
• β: 94.036 ± 0.002°
• γ: 90°
• Cell volume: 1278.59 ± 0.12 ų
• Cell temperature: 300 ± 2 K
• Ambient diffraction temperature: 300 K
• Number of distinct elements: 3
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0887
• Residual factor for significantly intense reflections: 0.0829
• Weighted residual factors for significantly intense reflections: 0.1912
• Weighted residual factors for all reflections included in the refinement: 0.1975
• Goodness-of-fit parameter for all reflections included in the refinement: 1.287
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No