Information card for entry 1504727

Structure parameters

• Formula: C15 H18 O3
• Calculated formula: C15 H18 O3
• SMILES: O[C@H]1[C@H](OC(=O)c2ccccc12)C1CCCCC1.O[C@@H]1[C@@H](OC(=O)c2ccccc12)C1CCCCC1
• Title of publication: Oxidative rearrangements of isobenzofurans: studies toward the synthesis of the ajudazols.
• Authors of publication: Hobson, Stephen J.; Parkin, Andrew; Marquez, Rodolfo
• Journal of publication: Organic letters
• Year of publication: 2008
• Journal volume: 10
• Journal issue: 13
• Pages of publication: 2813 - 2816
• a: 19.15 ± 0.013 Å
• b: 5.058 ± 0.003 Å
• c: 12.838 ± 0.01 Å
• α: 90°
• β: 97.09 ± 0.02°
• γ: 90°
• Cell volume: 1234 ± 1.5 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 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: 0.1909
• Residual factor for significantly intense reflections: 0.0771
• Weighted residual factors for all reflections: 0.1766
• Weighted residual factors for significantly intense reflections: 0.1382
• Weighted residual factors for all reflections included in the refinement: 0.1766
• Goodness-of-fit parameter for all reflections included in the refinement: 0.8991
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No