Information card for entry 4120859

Structure parameters

• Formula: C9 H10 O3
• Calculated formula: C9 H10 O3
• SMILES: O=C1C(OC(=O)C)(C=CC=C1)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: 9.887 ± 0.004 Å
• b: 7.603 ± 0.003 Å
• c: 23.19 ± 0.008 Å
• α: 90°
• β: 102.167 ± 0.004°
• γ: 90°
• Cell volume: 1704.1 ± 1.1 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/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0482
• Residual factor for significantly intense reflections: 0.0367
• Weighted residual factors for significantly intense reflections: 0.082
• Weighted residual factors for all reflections included in the refinement: 0.0876
• Goodness-of-fit parameter for all reflections included in the refinement: 1.032
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No