Information card for entry 4037627

Structure parameters

• Chemical name: methyl (Z)-4-(1-hydroxy-4,4-dimethyl-3-oxopent-1-en-1-yl)benzoate
• Formula: C15 H18 O4
• Calculated formula: C15 H18 O4
• SMILES: O=C(C(C)(C)C)/C=C(O)/c1ccc(cc1)C(=O)OC
• Title of publication: Iron-Catalyzed Transfer Hydrogenation in Aged <i>N</i>-Methyl-2-pyrrolidone: Reductive Ring-Opening of 3,5-Disubstituted Isoxazoles and Isoxazolines.
• Authors of publication: Liu, Xiaochen; Hong, Dongsub; Sapir, Netanel G.; Yang, Wen; Hersh, William H.; Leung, Pak-Hing; Yang, Dingqiao; Chen, Yu
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2019
• Journal volume: 84
• Journal issue: 24
• Pages of publication: 16204 - 16213
• a: 6.1597 ± 0.0005 Å
• b: 21.6415 ± 0.0017 Å
• c: 9.9582 ± 0.0008 Å
• α: 90°
• β: 98.754 ± 0.001°
• γ: 90°
• Cell volume: 1312.02 ± 0.18 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0387
• Residual factor for significantly intense reflections: 0.0362
• Weighted residual factors for significantly intense reflections: 0.0921
• Weighted residual factors for all reflections included in the refinement: 0.0942
• Goodness-of-fit parameter for all reflections included in the refinement: 1.029
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No