Information card for entry 4514187

Structure parameters

• Formula: C22 H23 N O
• Calculated formula: C22 H23 N O
• SMILES: O=C1N(c2c(CC3C1=CC(C3)(C)C)cccc2)Cc1ccccc1
• Title of publication: Silver-Catalyzed Intermolecular [3 + 2]/[5 + 2] Annulation of N-Arylpropiolamides with Vinyl Acids: Facile Synthesis of Fused 2H-Benzo[b]azepin-2-ones
• Authors of publication: Li, Yang; Hu, Ming; Li, Jin-Heng
• Journal of publication: ACS Catalysis
• Year of publication: 2017
• Journal volume: 7
• Journal issue: 10
• Pages of publication: 6757
• a: 15.4176 ± 0.0016 Å
• b: 11.3505 ± 0.0012 Å
• c: 20.247 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3543.2 ± 0.6 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 4
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0713
• Residual factor for significantly intense reflections: 0.0421
• Weighted residual factors for significantly intense reflections: 0.0979
• Weighted residual factors for all reflections included in the refinement: 0.1124
• Goodness-of-fit parameter for all reflections included in the refinement: 1.024
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No