Information card for entry 7158578

Structure parameters

• Formula: C18 H14 O4
• Calculated formula: C18 H14 O4
• SMILES: OC1=C(C(=O)c2c(ccc(OC)c2)C1=O)Cc1ccccc1
• 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: 5.442 ± 0.0005 Å
• b: 10.6713 ± 0.0015 Å
• c: 12.7912 ± 0.0018 Å
• α: 71.516 ± 0.013°
• β: 87.083 ± 0.009°
• γ: 75.865 ± 0.01°
• Cell volume: 682.89 ± 0.16 ų
• Cell temperature: 295 ± 1 K
• Ambient diffraction temperature: 295 ± 1 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: 0.1291
• Residual factor for significantly intense reflections: 0.0775
• Weighted residual factors for significantly intense reflections: 0.1854
• Weighted residual factors for all reflections included in the refinement: 0.229
• Goodness-of-fit parameter for all reflections included in the refinement: 1.03
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No