Information card for entry 1512208

Structure parameters

• Formula: C15 H12 O3
• Calculated formula: C15 H12 O3
• SMILES: O(c1c(cccc1)C=O)C(=O)c1ccc(cc1)C
• Title of publication: Directing group assisted copper-catalyzed chemoselective o-aroylation of phenols and enols using alkylbenzenes.
• Authors of publication: Rout, Saroj Kumar; Guin, Srimanta; Banerjee, Arghya; Khatun, Nilufa; Gogoi, Anupal; Patel, Bhisma K.
• Journal of publication: Organic letters
• Year of publication: 2013
• Journal volume: 15
• Journal issue: 16
• Pages of publication: 4106 - 4109
• a: 22.827 ± 0.002 Å
• b: 4.0137 ± 0.0004 Å
• c: 13.1725 ± 0.0012 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1206.87 ± 0.19 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 3
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for all reflections: 0.0495
• Residual factor for significantly intense reflections: 0.0418
• Weighted residual factors for significantly intense reflections: 0.1201
• Weighted residual factors for all reflections included in the refinement: 0.1287
• Goodness-of-fit parameter for all reflections included in the refinement: 0.979
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No