Information card for entry 1542998

Structure parameters

• Formula: C22 H19 N O5
• Calculated formula: C22 H19 N O5
• SMILES: O(c1c(OC)cc(c(c1)C(=O)c1ccccc1)Cc1ccc(cc1)N(=O)=O)C
• Title of publication: Synthesis of 2-Benzylphenyl Ketones by Aryne Insertion into Unactivated C-C Bonds.
• Authors of publication: Rao, Bin; Tang, Jinghua; Zeng, Xiaoming
• Journal of publication: Organic letters
• Year of publication: 2016
• Journal volume: 18
• Journal issue: 7
• Pages of publication: 1678 - 1681
• a: 9.534 ± 0.008 Å
• b: 12.529 ± 0.011 Å
• c: 17.309 ± 0.015 Å
• α: 85.64 ± 0.012°
• β: 85.998 ± 0.011°
• γ: 68.912 ± 0.011°
• Cell volume: 1922 ± 3 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0962
• Residual factor for significantly intense reflections: 0.0537
• Weighted residual factors for significantly intense reflections: 0.1434
• Weighted residual factors for all reflections included in the refinement: 0.1629
• Goodness-of-fit parameter for all reflections included in the refinement: 1.095
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No