Information card for entry 7158576

Structure parameters

• Formula: C18 H14 O3
• Calculated formula: C18 H14 O3
• SMILES: O=C1C(=C(C(=O)c2c1cc(cc2)C)Cc1ccccc1)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: 5.5942 ± 0.0003 Å
• b: 10.5681 ± 0.0006 Å
• c: 11.9447 ± 0.0006 Å
• α: 102.226 ± 0.002°
• β: 92.692 ± 0.002°
• γ: 90.534 ± 0.002°
• Cell volume: 689.26 ± 0.06 ų
• Cell temperature: 299 ± 2 K
• Ambient diffraction temperature: 299 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: 0.0972
• Residual factor for significantly intense reflections: 0.0745
• Weighted residual factors for significantly intense reflections: 0.1827
• Weighted residual factors for all reflections included in the refinement: 0.1981
• Goodness-of-fit parameter for all reflections included in the refinement: 1.14
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No