Information card for entry 4118700

Structure parameters

• Formula: C19 H22 O5
• Calculated formula: C19 H22 O5
• SMILES: O=C1O[C@@H](OC)[C@H]2[C@@H]1[C@H](C=C2C(=O)OCc1ccccc1)C(C)C.O=C1O[C@H](OC)[C@@H]2[C@H]1[C@@H](C=C2C(=O)OCc1ccccc1)C(C)C
• Title of publication: Origins of Stereoselectivities of Dihydroxylations of cis-Bicyclo[3.3.0]octenes
• Authors of publication: Hao Wang; Philipp Kohler; Larry E. Overman; K. N. Houk
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2012
• Journal volume: 134
• Pages of publication: 16054 - 16058
• a: 5.9275 ± 0.0002 Å
• b: 22.3693 ± 0.0008 Å
• c: 25.6873 ± 0.0009 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3406 ± 0.2 ų
• Cell temperature: 93 ± 2 K
• Ambient diffraction temperature: 93 ± 2 K
• Number of distinct elements: 3
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0456
• Residual factor for significantly intense reflections: 0.0361
• Weighted residual factors for significantly intense reflections: 0.0901
• Weighted residual factors for all reflections included in the refinement: 0.0965
• Goodness-of-fit parameter for all reflections included in the refinement: 1.021
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No