Information card for entry 4035459

Structure parameters

• Chemical name: (1S,2R,3S,5S,6R)-6-(4-bromophenyl)-2,3-dimethyl-4-oxobicyclo[3.1.0]hexane -1-carbaldehyde
• Formula: C15 H15 Br O2
• Calculated formula: C15 H15 Br O2
• SMILES: Brc1ccc(cc1)[C@H]1[C@H]2[C@]1(C=O)[C@H](C)[C@H](C)C2=O
• 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: 5.63132 ± 0.00006 Å
• b: 12.43413 ± 0.0001 Å
• c: 19.06466 ± 0.00016 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1334.92 ± 0.02 ų
• Cell temperature: 100 ± 0.1 K
• Ambient diffraction temperature: 100 ± 0.1 K
• Number of distinct elements: 4
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0179
• Residual factor for significantly intense reflections: 0.0174
• Weighted residual factors for significantly intense reflections: 0.0451
• Weighted residual factors for all reflections included in the refinement: 0.0454
• Goodness-of-fit parameter for all reflections included in the refinement: 1.094
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No