Information card for entry 4028277

Structure parameters

• Formula: C13 H16 O4
• Calculated formula: C13 H16 O4
• SMILES: OC(=O)/C=C(OC)\CC(OC)c1ccccc1
• Title of publication: Gold-Catalyzed Reactions between Alkenyldiazo Carbonyl Species and Acetals
• Authors of publication: Vinayak Vishnu Pagar; Appaso M. Jadhav; Rai-Shung Liu
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2013
• Journal volume: 78
• Pages of publication: 5711 - 5716
• a: 5.1851 ± 0.0002 Å
• b: 32.7784 ± 0.0012 Å
• c: 7.2746 ± 0.0002 Å
• α: 90°
• β: 107.566 ± 0.001°
• γ: 90°
• Cell volume: 1178.73 ± 0.07 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: 0.0454
• Residual factor for significantly intense reflections: 0.0388
• Weighted residual factors for significantly intense reflections: 0.1116
• Weighted residual factors for all reflections included in the refinement: 0.1311
• Goodness-of-fit parameter for all reflections included in the refinement: 1.155
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No