Information card for entry 4035458

Structure parameters

• Chemical name: 4-((1S,2S,3S,5S,6R)-1-formyl-2,3-dimethyl-4-oxobicyclo[3.1.0]hexan-6-yl) -2-methoxyphenyl acetate
• Formula: C18 H20 O5
• Calculated formula: C18 H20 O5
• SMILES: O(c1c(OC(=O)C)ccc([C@H]2[C@@H]3C(=O)[C@H]([C@@H]([C@]23C=O)C)C)c1)C
• Title of publication: Organocatalytic Transannular Approach to Stereodefined Bicyclo[3.1.0]hexanes.
• Authors of publication: Riaño, Iker; Uria, Uxue; Reyes, Efraím; Carrillo, Luisa; Vicario, Jose L.
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2018
• Journal volume: 83
• Journal issue: 7
• Pages of publication: 4180 - 4189
• a: 7.7133 ± 0.0002 Å
• b: 7.17114 ± 0.00015 Å
• c: 15.5989 ± 0.0004 Å
• α: 90°
• β: 103.88 ± 0.003°
• γ: 90°
• Cell volume: 837.63 ± 0.04 ų
• Cell temperature: 294 ± 1 K
• Ambient diffraction temperature: 294 ± 1 K
• Number of distinct elements: 3
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0407
• Residual factor for significantly intense reflections: 0.038
• Weighted residual factors for significantly intense reflections: 0.1056
• Weighted residual factors for all reflections included in the refinement: 0.1091
• Goodness-of-fit parameter for all reflections included in the refinement: 1.078
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No