Information card for entry 1573076

Structure parameters

• Chemical name: (R)-(9-bromo-1-(1-methyl-1H-imidazole-2-carbonyl)-3-phenyl-1,2,3,11b-tetrahydro-4H-1,3-methanopyridazino[6,1-a]isoquinolin-4-yl)(4-(trifluoromethyl)phenyl)methanone
• Formula: C32 H24 Br F3 N4 O2
• Calculated formula: C32 H24 Br F3 N4 O2
• SMILES: Brc1ccc2[C@H]3N(N(C4(CC3(C(=O)c3nccn3C)C4)c3ccccc3)C(=O)c3ccc(cc3)C(F)(F)F)C=Cc2c1
• Title of publication: Enantioselective dearomative formal (3+3) cycloadditions of bicyclobutanes with aromatic azomethine imines: access to fused 2,3-diazabicyclo[3.1.1]heptanes.
• Authors of publication: Yang, Xue-Chun; Wu, Feng; Wu, Wen-Biao; Zhang, Xu; Feng, Jian-Jun
• Journal of publication: Chemical science
• Year of publication: 2024
• Journal volume: 15
• Journal issue: 46
• Pages of publication: 19488 - 19495
• a: 10.8729 ± 0.0002 Å
• b: 12.8772 ± 0.0001 Å
• c: 10.9786 ± 0.0002 Å
• α: 90°
• β: 112.161 ± 0.002°
• γ: 90°
• Cell volume: 1423.59 ± 0.04 ų
• Cell temperature: 172.99 ± 0.1 K
• Ambient diffraction temperature: 172.99 ± 0.1 K
• Number of distinct elements: 6
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0334
• Residual factor for significantly intense reflections: 0.0322
• Weighted residual factors for significantly intense reflections: 0.0822
• Weighted residual factors for all reflections included in the refinement: 0.0842
• Goodness-of-fit parameter for all reflections included in the refinement: 1.088
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No