Information card for entry 4120858

Structure parameters

• Formula: C10 H10 O5
• Calculated formula: C10 H10 O5
• SMILES: O=C1C(OC(=O)C)(OC(=O)C)C=CC=C1
• 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: 7.1097 ± 0.0011 Å
• b: 11.5996 ± 0.0018 Å
• c: 12.0357 ± 0.0018 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 992.6 ± 0.3 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 3
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for all reflections: 0.0507
• Residual factor for significantly intense reflections: 0.0445
• Weighted residual factors for significantly intense reflections: 0.1014
• Weighted residual factors for all reflections included in the refinement: 0.1064
• Goodness-of-fit parameter for all reflections included in the refinement: 1.086
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No