Information card for entry 1505567

Structure parameters

• Formula: C13 H14 O3
• Calculated formula: C13 H14 O3
• SMILES: O=C(c1ccccc1)C(C)(C(=O)C)C(=O)C
• Title of publication: SmCl3-catalyzed C-acylation of 1,3-dicarbonyl compounds and malononitrile.
• Authors of publication: Shen, Quansheng; Huang, Wen; Wang, Jialiang; Zhou, Xigeng
• Journal of publication: Organic letters
• Year of publication: 2007
• Journal volume: 9
• Journal issue: 22
• Pages of publication: 4491 - 4494
• a: 6.215 ± 0.006 Å
• b: 7.015 ± 0.006 Å
• c: 26.6 ± 0.02 Å
• α: 90°
• β: 90.404 ± 0.012°
• γ: 90°
• Cell volume: 1159.7 ± 1.7 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: 0.1186
• Residual factor for significantly intense reflections: 0.1028
• Weighted residual factors for significantly intense reflections: 0.3046
• Weighted residual factors for all reflections included in the refinement: 0.314
• Goodness-of-fit parameter for all reflections included in the refinement: 1.171
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No