Information card for entry 1502108

Structure parameters

• Formula: C13 H16 O4
• Calculated formula: C13 H16 O4
• SMILES: O1C(=O)c2c(OC)cccc2[C@H](O)[C@@H]1C(C)C
• 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: 8.8027 ± 0.0002 Å
• b: 9.9264 ± 0.0002 Å
• c: 13.7092 ± 0.0003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1197.9 ± 0.04 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 3
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0258
• Residual factor for significantly intense reflections: 0.0245
• Weighted residual factors for all reflections included in the refinement: 0.0632
• Goodness-of-fit parameter for all reflections included in the refinement: 1.046
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No