Information card for entry 1573075

Structure parameters

• Chemical name: (4-benzoyl-11-bromo-3-phenyl-3,4-dihydro-2H-1,3-methanopyridazino[6,1-a]isoquinolin-1(11bH)-yl)(1-methyl-1H-imidazol-2-yl)methanone
• Formula: C31 H25 Br N4 O2
• Calculated formula: C31 H26 Br N4 O2
• SMILES: Brc1c2C3N(N(C4(CC3(C4)C(=O)c3n(ccn3)C)c3ccccc3)C(=O)c3ccccc3)C=Cc2ccc1
• 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: 9.8157 ± 0.0002 Å
• b: 11.2682 ± 0.0003 Å
• c: 14.0489 ± 0.0004 Å
• α: 102.996 ± 0.001°
• β: 101.657 ± 0.001°
• γ: 114.452 ± 0.001°
• Cell volume: 1299.74 ± 0.06 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0252
• Residual factor for significantly intense reflections: 0.0242
• Weighted residual factors for significantly intense reflections: 0.0623
• Weighted residual factors for all reflections included in the refinement: 0.0626
• Goodness-of-fit parameter for all reflections included in the refinement: 1.053
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No