Information card for entry 1507251

Structure parameters

• Formula: C20 H18 O5
• Calculated formula: C20 H18 O5
• SMILES: O=C1c2c(=O)c3ccccc3oc2C[C@@H](C)[C@]21C(=O)O[C@H](C2)C(=C)C.O=C1c2c(=O)c3ccccc3oc2C[C@H](C)[C@@]21C(=O)O[C@@H](C2)C(=C)C
• Title of publication: Isoxazole ‒> benzisoxazole rearrangement promoted cascade reactions affording stereodefined polycycles.
• Authors of publication: Bode, Jeffrey W.; Uesuka, Hidehiro; Suzuki, Keisuke
• Journal of publication: Organic letters
• Year of publication: 2003
• Journal volume: 5
• Journal issue: 4
• Pages of publication: 395 - 398
• a: 6.6827 ± 0.0004 Å
• b: 9.04 ± 0.0007 Å
• c: 14.3503 ± 0.0011 Å
• α: 105.931 ± 0.003°
• β: 92.702 ± 0.004°
• γ: 101.488 ± 0.003°
• Cell volume: 812.15 ± 0.1 ų
• Cell temperature: 223 ± 2 K
• Ambient diffraction temperature: 223 ± 2 K
• Number of distinct elements: 3
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0511
• Residual factor for significantly intense reflections: 0.0414
• Weighted residual factors for significantly intense reflections: 0.1015
• Weighted residual factors for all reflections included in the refinement: 0.1079
• Goodness-of-fit parameter for all reflections included in the refinement: 1.065
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No