Information card for entry 1502107

Structure parameters

• Formula: C13 H16 O4
• Calculated formula: C13 H16 O4
• SMILES: O[C@H]1c2c(C(=O)O[C@H]1C(C)C)cccc2OC.O[C@@H]1c2c(C(=O)O[C@@H]1C(C)C)cccc2OC
• Title of publication: Regiocontrolled rearrangement of isobenzofurans.
• Authors of publication: Egan, Ben A.; Paradowski, Michael; Thomas, Lynne H.; Marquez, Rodolfo
• Journal of publication: Organic letters
• Year of publication: 2011
• Journal volume: 13
• Journal issue: 8
• Pages of publication: 2086 - 2089
• a: 13.5 ± 0.003 Å
• b: 15.178 ± 0.003 Å
• c: 11.351 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2325.9 ± 0.8 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 3
• Space group number: 60
• Hermann-Mauguin space group symbol: P b c n
• Hall space group symbol: -P 2n 2ab
• Residual factor for all reflections: 0.0581
• Residual factor for significantly intense reflections: 0.0373
• Weighted residual factors for all reflections included in the refinement: 0.0924
• Goodness-of-fit parameter for all reflections included in the refinement: 1.054
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No