Information card for entry 4120860

Structure parameters

• Formula: C11 H12 O5
• Calculated formula: C11 H12 O5
• SMILES: C1(C(=O)C(=CC=C1)C)(OC(=O)C)OC(=O)C
• Title of publication: Experimental and Computational Studies on the [3,3]- and [3,5]-Sigmatropic Rearrangements of Acetoxycyclohexadienones: A Non-ionic Mechanism for Acyl Migration
• Authors of publication: Shikha Sharma; Trideep Rajale; David B. Cordes; Fernando Hung-Low; David M. Birney
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2013
• Journal volume: 135
• Pages of publication: 14438 - 14447
• a: 8.5871 ± 0.0008 Å
• b: 11.4756 ± 0.0011 Å
• c: 11.688 ± 0.0011 Å
• α: 90°
• β: 108.794 ± 0.001°
• γ: 90°
• Cell volume: 1090.35 ± 0.18 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 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: 0.0411
• Residual factor for significantly intense reflections: 0.0324
• Weighted residual factors for significantly intense reflections: 0.0808
• Weighted residual factors for all reflections included in the refinement: 0.0867
• Goodness-of-fit parameter for all reflections included in the refinement: 1.053
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No