Information card for entry 4033525

Structure parameters

• Formula: C16 H12 O3
• Calculated formula: C16 H12 O3
• SMILES: COc1cccc2c1cc(C(=O)c1ccccc1)o2
• Title of publication: Syntheses of 2-Aroyl Benzofurans through Cascade Annulation on Arynes.
• Authors of publication: Gouthami, Pashikanti; Chavan, Lahu N.; Chegondi, Rambabu; Chandrasekhar, Srivari
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2018
• Journal volume: 83
• Journal issue: 6
• Pages of publication: 3325 - 3332
• a: 12.5464 ± 0.00016 Å
• b: 7.0703 ± 0.0001 Å
• c: 15.098 ± 0.0002 Å
• α: 90°
• β: 105.623 ± 0.0005°
• γ: 90°
• Cell volume: 1289.81 ± 0.03 ų
• Cell temperature: 294 ± 2 K
• Ambient diffraction temperature: 294 ± 2 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: 0.0655
• Residual factor for significantly intense reflections: 0.05
• Weighted residual factors for significantly intense reflections: 0.1351
• Weighted residual factors for all reflections included in the refinement: 0.1456
• Goodness-of-fit parameter for all reflections included in the refinement: 1.06
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No