Information card for entry 1502109

Structure parameters

• Formula: C19 H20 O4
• Calculated formula: C19 H20 O4
• SMILES: O(c1c2C(=O)O[C@H]([C@@H](O)c2ccc1)C(C)C)Cc1ccccc1.O(c1c2C(=O)O[C@@H]([C@H](O)c2ccc1)C(C)C)Cc1ccccc1
• 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: 8.0746 ± 0.0001 Å
• b: 10.5381 ± 0.0001 Å
• c: 19.0147 ± 0.0003 Å
• α: 90°
• β: 98 ± 0.001°
• γ: 90°
• Cell volume: 1602.23 ± 0.04 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0761
• Residual factor for significantly intense reflections: 0.0461
• Weighted residual factors for significantly intense reflections: 0.1074
• Weighted residual factors for all reflections included in the refinement: 0.1261
• Goodness-of-fit parameter for all reflections included in the refinement: 0.923
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No