Information card for entry 4033886

Structure parameters

• Formula: C32 N O2 S
• Calculated formula: C32 N O2 S
• SMILES: S(=O)(=O)(N1C(=C(C=C(c2ccccc2)c2c1cccc2)C(=C)C)c1ccccc1)c1ccc(cc1)C
• Title of publication: Palladium(II)/Lewis Acid Cocatalyzed Oxidative Annulation of 2-Alkenylanilines and Propargylic Esters: An Access to Benzo[<i>b</i>]azepines.
• Authors of publication: Qiao, Hong; Zhang, Shengjun; Li, Kangkang; Cao, Zhengqiang; Zeng, Fanlong
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2019
• Journal volume: 84
• Journal issue: 17
• Pages of publication: 10843 - 10851
• a: 9.605 ± 0.008 Å
• b: 10.338 ± 0.009 Å
• c: 13.999 ± 0.012 Å
• α: 102.399 ± 0.018°
• β: 94.702 ± 0.017°
• γ: 106.263 ± 0.018°
• Cell volume: 1288.3 ± 1.9 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296.15 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: 0.2187
• Residual factor for significantly intense reflections: 0.0984
• Weighted residual factors for significantly intense reflections: 0.2557
• Weighted residual factors for all reflections included in the refinement: 0.3503
• Goodness-of-fit parameter for all reflections included in the refinement: 0.934
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No