Information card for entry 4027349

Structure parameters

• Formula: C16 H24 O3
• Calculated formula: C16 H24 O3
• SMILES: O=C(OC1=CCCC(=O)/C1=C/C(C)(C)C)C(C)(C)C
• Title of publication: Rhodium-Catalyzed Carbonylation of Cyclopropyl Substituted Propargyl Esters: A Tandem 1,3-Acyloxy Migration [5 + 1] Cycloaddition
• Authors of publication: Dongxu Shu; Xiaoxun Li; Min Zhang; Patrick J. Robichaux; Ilia A. Guzei; Weiping Tang
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2012
• Journal volume: 77
• Pages of publication: 6463 - 6472
• a: 10.5042 ± 0.0002 Å
• b: 6.092 ± 0.0001 Å
• c: 24.0074 ± 0.0004 Å
• α: 90°
• β: 95.815 ± 0.001°
• γ: 90°
• Cell volume: 1528.37 ± 0.05 ų
• Cell temperature: 100 ± 1 K
• Ambient diffraction temperature: 100 ± 1 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: 0.0388
• Residual factor for significantly intense reflections: 0.0361
• Weighted residual factors for significantly intense reflections: 0.1272
• Weighted residual factors for all reflections included in the refinement: 0.131
• Goodness-of-fit parameter for all reflections included in the refinement: 1.173
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No