Information card for entry 7224461

Structure parameters

• Formula: C16 H14 O3
• Calculated formula: C16 H14 O3
• SMILES: O=C(c1ccccc1)OC(C)C(=O)c1ccccc1
• Title of publication: One-Pot Synthesis of Acyloxycarbonyl compounds from ketones using Pybox-Copper(II) catalysts
• Authors of publication: Jia, Weiguo; Zhang, Hui; Li, Dan-Dan; Yan, Li-Qin
• Journal of publication: RSC Adv.
• Year of publication: 2016
• a: 9.6276 ± 0.0013 Å
• b: 9.6187 ± 0.0013 Å
• c: 14.414 ± 0.002 Å
• α: 90°
• β: 98.581 ± 0.002°
• γ: 90°
• Cell volume: 1319.9 ± 0.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.0819
• Residual factor for significantly intense reflections: 0.0449
• Weighted residual factors for significantly intense reflections: 0.1046
• Weighted residual factors for all reflections included in the refinement: 0.1221
• Goodness-of-fit parameter for all reflections included in the refinement: 1.026
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No