Information card for entry 4114717

Structure parameters

• Formula: C12 H16 O3
• Calculated formula: C12 H16 O3
• SMILES: O1[C@H]([C@@H](O)[C@@H]([C@H]1CO)C)c1ccccc1.O1[C@@H]([C@H](O)[C@H]([C@@H]1CO)C)c1ccccc1
• Title of publication: Stereoselective Synthesis of Tetrahydrofurans via Formal [3+2]-Cycloaddition of Aldehydes and Allylsilanes. Formal Total Synthesis of the Muscarine Alkaloids (-)-Allomuscarine and (+)-Epimuscarine
• Authors of publication: Steven R. Angle; Nahla A. El-Said
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2002
• Journal volume: 124
• Pages of publication: 3608 - 3613
• a: 7.087 ± 0.0007 Å
• b: 16.9693 ± 0.0018 Å
• c: 9.3073 ± 0.001 Å
• α: 90°
• β: 107.992 ± 0.002°
• γ: 90°
• Cell volume: 1064.57 ± 0.19 ų
• Cell temperature: 213 ± 2 K
• Ambient diffraction temperature: 213 ± 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: 0.0443
• Residual factor for significantly intense reflections: 0.0404
• Weighted residual factors for significantly intense reflections: 0.1108
• Weighted residual factors for all reflections included in the refinement: 0.1159
• Goodness-of-fit parameter for all reflections included in the refinement: 1.038
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No