Information card for entry 1552975

Structure parameters

• Formula: C26 H21 N O2
• Calculated formula: C26 H21 N O2
• SMILES: N1=C(C=C2C[C@H]3O[C@H](c4c3cccc4)[C@H]2c2c1ccc(OC)c2)c1ccccc1.N1=C(C=C2C[C@@H]3O[C@@H](c4c3cccc4)[C@@H]2c2c1ccc(OC)c2)c1ccccc1
• Title of publication: Palladacycle-catalyzed cascade reaction of bicyclic alkenes with alkynyl imines: synthesis of polycyclic 5H-benzo[b]azepines
• Authors of publication: Ge, Guang-Cun; Ding, Chang-Hua; Hou, Xue-Long
• Journal of publication: Org. Chem. Front.
• Year of publication: 2014
• Journal volume: 1
• Journal issue: 4
• Pages of publication: 382
• a: 9.7339 ± 0.0016 Å
• b: 10.1445 ± 0.0016 Å
• c: 11.2108 ± 0.0017 Å
• α: 69.234 ± 0.003°
• β: 70.764 ± 0.004°
• γ: 78.702 ± 0.004°
• Cell volume: 973.4 ± 0.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0612
• Residual factor for significantly intense reflections: 0.0493
• Weighted residual factors for significantly intense reflections: 0.1318
• Weighted residual factors for all reflections included in the refinement: 0.143
• Goodness-of-fit parameter for all reflections included in the refinement: 1.053
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No