Information card for entry 4037655

Structure parameters

• Formula: C13 H14 O4
• Calculated formula: C13 H14 O4
• SMILES: c1ccc(cc1)C(=O)OC1CC(C)(C)OC1=O
• Title of publication: Synthesis of γ-Lactones by TBAI-Promoted Intermolecular Carboesterification of Carboxylic Acids with Alkenes and Alcohols.
• Authors of publication: Chen, Rongxiang; Wang, Kai-Kai; Wang, Zhan-Yong; Miao, Changqing; Wang, Doudou; Zhang, An-An; Liu, Lantao
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2019
• a: 11.0013 ± 0.0016 Å
• b: 11.2543 ± 0.0016 Å
• c: 11.7014 ± 0.0018 Å
• α: 99.691 ± 0.002°
• β: 100.013 ± 0.002°
• γ: 115.188 ± 0.002°
• Cell volume: 1242.4 ± 0.3 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 3
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0661
• Residual factor for significantly intense reflections: 0.044
• Weighted residual factors for significantly intense reflections: 0.1165
• Weighted residual factors for all reflections included in the refinement: 0.1331
• Goodness-of-fit parameter for all reflections included in the refinement: 1.012
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No