Information card for entry 7155014

Structure parameters

• Formula: C18 H13 F O4
• Calculated formula: C18 H13 F O4
• SMILES: c1(ccc(cc1)F)C(=O)C1=Cc2cccc(c2OCC1=O)OC
• Title of publication: Gold(iii)-catalyzed synthesis of aroylbenzo[b]oxepin-3-ones from ortho-O-propargyl-1-one substituted arylaldehydes.
• Authors of publication: Mangina, N. S. V. M. Rao; Suresh, Surisetti; Sridhar, Balasubramanian; Karunakar, Galla V.
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2016
• Journal volume: 14
• Journal issue: 14
• Pages of publication: 3526 - 3535
• a: 8.1761 ± 0.0005 Å
• b: 11.9692 ± 0.0007 Å
• c: 15.1398 ± 0.0009 Å
• α: 90°
• β: 96.343 ± 0.001°
• γ: 90°
• Cell volume: 1472.53 ± 0.15 ų
• Cell temperature: 294 ± 2 K
• Ambient diffraction temperature: 294 ± 2 K
• Number of distinct elements: 4
• 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: 0.06
• Residual factor for significantly intense reflections: 0.0527
• Weighted residual factors for significantly intense reflections: 0.1496
• Weighted residual factors for all reflections included in the refinement: 0.1574
• Goodness-of-fit parameter for all reflections included in the refinement: 1.036
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No